N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide

C74H77N9O15S6 — CID 159690844

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide
SMILESC=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1.C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2nccs2)cc1.C=C(C)C(=O)Cc1ccc(S(N)(=O)=O)cc1.C=CC(=O)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C17H19N3O3S.C17H17NO3S.C15H14N2O3S.C14H14N2O3S2.C11H13NO3S/c1-11(2)16(21)10-14-5-7-15(8-6-14)24(22,23)20-17-18-12(3)9-13(4)19-17;1-13(2)17(19)12-14-8-10-16(11-9-14)22(20,21)18-15-6-4-3-5-7-15;1-2-13(18)11-12-6-8-14(9-7-12)21(19,20)17-15-5-3-4-10-16-15;1-10(2)13(17)9-11-3-5-12(6-4-11)21(18,19)16-14-15-7-8-20-14;1-8(2)11(13)7-9-3-5-10(6-4-9)16(12,14)15/h5-9H,1,10H2,2-4H3,(H,18,19,20);3-11,18H,1,12H2,2H3;2-10H,1,11H2,(H,16,17);3-8H,1,9H2,2H3,(H,15,16);3-6H,1,7H2,2H3,(H2,12,14,15)
InChIKeyMWJUCGNVVWKGCX-UHFFFAOYSA-N
MW1524.88 g/mol
LogP11.59
Rot. Bonds28

About N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 159690844) has the molecular formula C74H77N9O15S6 and a molecular weight of 1524.88 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide
PubChem CID159690844
Molecular FormulaC74H77N9O15S6
Molecular Weight1524.88 g/mol
Exact Mass1523.39
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide
SMILESC=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1.C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2nccs2)cc1.C=C(C)C(=O)Cc1ccc(S(N)(=O)=O)cc1.C=CC(=O)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C17H19N3O3S.C17H17NO3S.C15H14N2O3S.C14H14N2O3S2.C11H13NO3S/c1-11(2)16(21)10-14-5-7-15(8-6-14)24(22,23)20-17-18-12(3)9-13(4)19-17;1-13(2)17(19)12-14-8-10-16(11-9-14)22(20,21)18-15-6-4-3-5-7-15;1-2-13(18)11-12-6-8-14(9-7-12)21(19,20)17-15-5-3-4-10-16-15;1-10(2)13(17)9-11-3-5-12(6-4-11)21(18,19)16-14-15-7-8-20-14;1-8(2)11(13)7-9-3-5-10(6-4-9)16(12,14)15/h5-9H,1,10H2,2-4H3,(H,18,19,20);3-11,18H,1,12H2,2H3;2-10H,1,11H2,(H,16,17);3-8H,1,9H2,2H3,(H,15,16);3-6H,1,7H2,2H3,(H2,12,14,15)
InChIKeyMWJUCGNVVWKGCX-UHFFFAOYSA-N
XLogP11.59
TPSA381.75 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.88
LogP ≤ 511.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide (CID 159690844) is N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide is C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1.C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.C=C(C)C(=O)Cc1ccc(S(=O)(=O)Nc2nccs2)cc1.C=C(C)C(=O)Cc1ccc(S(N)(=O)=O)cc1.C=CC(=O)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is MWJUCGNVVWKGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.C17H17NO3S.C15H14N2O3S.C14H14N2O3S2.C11H13NO3S/c1-11(2)16(21)10-14-5-7-15(8-6-14)24(22,23)20-17-18-12(3)9-13(4)19-17;1-13(2)17(19)12-14-8-10-16(11-9-14)22(20,21)18-15-6-4-3-5-7-15;1-2-13(18)11-12-6-8-14(9-7-12)21(19,20)17-15-5-3-4-10-16-15;1-10(2)13(17)9-11-3-5-12(6-4-11)21(18,19)16-14-15-7-8-20-14;1-8(2)11(13)7-9-3-5-10(6-4-9)16(12,14)15/h5-9H,1,10H2,2-4H3,(H,18,19,20);3-11,18H,1,12H2,2H3;2-10H,1,11H2,(H,16,17);3-8H,1,9H2,2H3,(H,15,16);3-6H,1,7H2,2H3,(H2,12,14,15).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 1524.88 g/mol, XLogP of 11.59, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-phenylbenzenesulfonamide;4-(3-methyl-2-oxobut-3-enyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-(2-oxobut-3-enyl)-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 159690844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).