2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride

C84H89BBr2Cl2N14O12S2 — CID 158763881

IUPAC2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C(=O)N(C)C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(C)C.C=CC(=O)Nc1cc(Br)ccc1C(=O)N(C)C.CN(C)C(=O)c1ccc(Br)cc1N.C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1
InChIInChI=1S/C27H25N5O3S.C18H25BN2O4.C15H12ClN3OS.C12H13BrN2O2.C9H11BrN2O.C3H3ClO/c1-5-22(33)31-20-12-15(6-7-17(20)27(35)32(3)4)18-9-8-16-19(30-18)10-11-21-23(16)24-25(36-21)26(34)29-14(2)13-28-24;1-8-15(22)20-14-11-12(9-10-13(14)16(23)21(6)7)19-24-17(2,3)18(4,5)25-19;1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7;1-4-11(16)14-10-7-8(13)5-6-9(10)12(17)15(2)3;1-12(2)9(13)7-4-3-6(10)5-8(7)11;1-2-3(4)5/h5-12,14,28H,1,13H2,2-4H3,(H,29,34)(H,31,33);8-11H,1H2,2-7H3,(H,20,22);2-5,7,17H,6H2,1H3,(H,18,20);4-7H,1H2,2-3H3,(H,14,16);3-5H,11H2,1-2H3;2H,1H2/t14-;;7-;;;/m1.1.../s1
InChIKeyIOZYVPVIIGZWNJ-XHVVRUBSSA-N
MW1792.38 g/mol
LogP14.89
Rot. Bonds13

About 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride

2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride (PubChem CID 158763881) has the molecular formula C84H89BBr2Cl2N14O12S2 and a molecular weight of 1792.38 g/mol. Its IUPAC name is 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride
PubChem CID158763881
Molecular FormulaC84H89BBr2Cl2N14O12S2
Molecular Weight1792.38 g/mol
Exact Mass1788.41
IUPAC Name2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C(=O)N(C)C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(C)C.C=CC(=O)Nc1cc(Br)ccc1C(=O)N(C)C.CN(C)C(=O)c1ccc(Br)cc1N.C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1
InChIInChI=1S/C27H25N5O3S.C18H25BN2O4.C15H12ClN3OS.C12H13BrN2O2.C9H11BrN2O.C3H3ClO/c1-5-22(33)31-20-12-15(6-7-17(20)27(35)32(3)4)18-9-8-16-19(30-18)10-11-21-23(16)24-25(36-21)26(34)29-14(2)13-28-24;1-8-15(22)20-14-11-12(9-10-13(14)16(23)21(6)7)19-24-17(2,3)18(4,5)25-19;1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7;1-4-11(16)14-10-7-8(13)5-6-9(10)12(17)15(2)3;1-12(2)9(13)7-4-3-6(10)5-8(7)11;1-2-3(4)5/h5-12,14,28H,1,13H2,2-4H3,(H,29,34)(H,31,33);8-11H,1H2,2-7H3,(H,20,22);2-5,7,17H,6H2,1H3,(H,18,20);4-7H,1H2,2-3H3,(H,14,16);3-5H,11H2,1-2H3;2H,1H2/t14-;;7-;;;/m1.1.../s1
InChIKeyIOZYVPVIIGZWNJ-XHVVRUBSSA-N
XLogP14.89
TPSA338.13 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001792.38
LogP ≤ 514.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride?
The IUPAC name of 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride (CID 158763881) is 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride.
What is the SMILES notation for 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride?
The canonical SMILES for 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C(=O)N(C)C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(C)C.C=CC(=O)Nc1cc(Br)ccc1C(=O)N(C)C.CN(C)C(=O)c1ccc(Br)cc1N.C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1.
What is the InChIKey of 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride?
The InChIKey is IOZYVPVIIGZWNJ-XHVVRUBSSA-N. The full InChI is InChI=1S/C27H25N5O3S.C18H25BN2O4.C15H12ClN3OS.C12H13BrN2O2.C9H11BrN2O.C3H3ClO/c1-5-22(33)31-20-12-15(6-7-17(20)27(35)32(3)4)18-9-8-16-19(30-18)10-11-21-23(16)24-25(36-21)26(34)29-14(2)13-28-24;1-8-15(22)20-14-11-12(9-10-13(14)16(23)21(6)7)19-24-17(2,3)18(4,5)25-19;1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7;1-4-11(16)14-10-7-8(13)5-6-9(10)12(17)15(2)3;1-12(2)9(13)7-4-3-6(10)5-8(7)11;1-2-3(4)5/h5-12,14,28H,1,13H2,2-4H3,(H,29,34)(H,31,33);8-11H,1H2,2-7H3,(H,20,22);2-5,7,17H,6H2,1H3,(H,18,20);4-7H,1H2,2-3H3,(H,14,16);3-5H,11H2,1-2H3;2H,1H2/t14-;;7-;;;/m1.1.../s1.
What are the key properties of 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride?
2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride has a molecular weight of 1792.38 g/mol, XLogP of 14.89, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N,N-dimethylbenzamide;4-bromo-N,N-dimethyl-2-(prop-2-enoylamino)benzamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N,N-dimethyl-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-(prop-2-enoylamino)benzamide;N,N-dimethyl-2-(prop-2-enoylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 158763881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).