1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

C63H90Br3N8O10PS2 — CID 158412943

IUPAC1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.[C-]#[N+]c1cc(Br)cc(CBr)c1.[C-]#[N+]c1cc(Br)cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C25H29BrN2O5S.C17H25NO5S.C13H31N4P.C8H5Br2N/c1-24(2,3)33-23(29)16-28(15-17-11-19(26)14-20(12-17)27-6)34(30,31)21-7-8-22-18(13-21)9-10-25(4,5)32-22;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;1-11-8-3-6(5-9)2-7(10)4-8/h7-8,11-14H,9-10,15-16H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;2-4H,5H2
InChIKeyGZNOCTWUNSVYPQ-UHFFFAOYSA-N
MW1454.28 g/mol
LogP15.28
Rot. Bonds14

About 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (PubChem CID 158412943) has the molecular formula C63H90Br3N8O10PS2 and a molecular weight of 1454.28 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
PubChem CID158412943
Molecular FormulaC63H90Br3N8O10PS2
Molecular Weight1454.28 g/mol
Exact Mass1450.35
IUPAC Name1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.[C-]#[N+]c1cc(Br)cc(CBr)c1.[C-]#[N+]c1cc(Br)cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C25H29BrN2O5S.C17H25NO5S.C13H31N4P.C8H5Br2N/c1-24(2,3)33-23(29)16-28(15-17-11-19(26)14-20(12-17)27-6)34(30,31)21-7-8-22-18(13-21)9-10-25(4,5)32-22;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;1-11-8-3-6(5-9)2-7(10)4-8/h7-8,11-14H,9-10,15-16H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;2-4H,5H2
InChIKeyGZNOCTWUNSVYPQ-UHFFFAOYSA-N
XLogP15.28
TPSA185.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.28
LogP ≤ 515.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine with MolForge

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Related Compounds

Tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
CID 58409104
4-bromo-2-(bromomethyl)-1-methoxybenzene;tert-butyl 2-[(5-bromo-2-methoxyphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2lambda5-diazaphosphinan-2-amine
CID 157592271
1-bromo-3-(bromomethyl)-5-fluorobenzene;tert-butyl 2-[(3-bromo-5-fluorophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2lambda5-diazaphosphinan-2-amine
CID 158656020
1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2lambda5-diazaphosphinan-2-amine
CID 159251344
1-bromo-4-(bromomethyl)benzene;tert-butyl 2-[(4-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2lambda5-diazaphosphinan-2-amine
CID 161230473
1-bromo-3-(bromomethyl)benzene;tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2lambda5-diazaphosphinan-2-amine
CID 161332985

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The IUPAC name of 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (CID 158412943) is 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.
What is the SMILES notation for 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The canonical SMILES for 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.[C-]#[N+]c1cc(Br)cc(CBr)c1.[C-]#[N+]c1cc(Br)cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1.
What is the InChIKey of 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
The InChIKey is GZNOCTWUNSVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O5S.C17H25NO5S.C13H31N4P.C8H5Br2N/c1-24(2,3)33-23(29)16-28(15-17-11-19(26)14-20(12-17)27-6)34(30,31)21-7-8-22-18(13-21)9-10-25(4,5)32-22;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;1-11-8-3-6(5-9)2-7(10)4-8/h7-8,11-14H,9-10,15-16H2,1-5H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;2-4H,5H2.
What are the key properties of 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?
1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine has a molecular weight of 1454.28 g/mol, XLogP of 15.28, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)-5-isocyanobenzene;tert-butyl 2-[(3-bromo-5-isocyanophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is sourced from PubChem (CID 158412943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).