2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C36H36Cl2N4O6S3 — CID 157287115

IUPAC2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1.CC(C)(C(=O)Nc1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S.C17H19ClN2O3S2/c1-19(2,26(24,25)16-9-7-14(20)8-10-16)18(23)22-15-11-13-5-3-4-6-17(13)21-12-15;1-17(2,25(22,23)12-9-7-11(18)8-10-12)15(21)20-16-19-13-5-3-4-6-14(13)24-16/h3-12H,1-2H3,(H,22,23);7-10H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyBAJCDBKDKLKIGF-UHFFFAOYSA-N
MW787.81 g/mol
LogP7.95
Rot. Bonds8

About 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 157287115) has the molecular formula C36H36Cl2N4O6S3 and a molecular weight of 787.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID157287115
Molecular FormulaC36H36Cl2N4O6S3
Molecular Weight787.81 g/mol
Exact Mass786.12
IUPAC Name2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1.CC(C)(C(=O)Nc1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S.C17H19ClN2O3S2/c1-19(2,26(24,25)16-9-7-14(20)8-10-16)18(23)22-15-11-13-5-3-4-6-17(13)21-12-15;1-17(2,25(22,23)12-9-7-11(18)8-10-12)15(21)20-16-19-13-5-3-4-6-14(13)24-16/h3-12H,1-2H3,(H,22,23);7-10H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyBAJCDBKDKLKIGF-UHFFFAOYSA-N
XLogP7.95
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.81
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 157287115) is 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1.CC(C)(C(=O)Nc1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is BAJCDBKDKLKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S.C17H19ClN2O3S2/c1-19(2,26(24,25)16-9-7-14(20)8-10-16)18(23)22-15-11-13-5-3-4-6-17(13)21-12-15;1-17(2,25(22,23)12-9-7-11(18)8-10-12)15(21)20-16-19-13-5-3-4-6-14(13)24-16/h3-12H,1-2H3,(H,22,23);7-10H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 787.81 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-2-methyl-N-quinolin-3-ylpropanamide;2-(4-chlorophenyl)sulfonyl-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 157287115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).