N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

C24H21ClN2O3S2 — CID 41109651

IUPACN-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H21ClN2O3S2/c1-17-6-5-9-21-23(17)26-24(31-21)27(16-18-7-3-2-4-8-18)22(28)14-15-32(29,30)20-12-10-19(25)11-13-20/h2-13H,14-16H2,1H3
InChIKeyQHEPKLZVYYTOSX-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.66
Rot. Bonds7

About N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41109651) has the molecular formula C24H21ClN2O3S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID41109651
Molecular FormulaC24H21ClN2O3S2
Molecular Weight485.03 g/mol
Exact Mass484.07
IUPAC NameN-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H21ClN2O3S2/c1-17-6-5-9-21-23(17)26-24(31-21)27(16-18-7-3-2-4-8-18)22(28)14-15-32(29,30)20-12-10-19(25)11-13-20/h2-13H,14-16H2,1H3
InChIKeyQHEPKLZVYYTOSX-UHFFFAOYSA-N
XLogP5.66
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 41109878
3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
CID 18581938
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 41320160
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 41109876
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
3-(4-fluorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41047319
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41115292
3-(4-methoxyphenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41324405
3-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 41047641
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41116137
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (CID 41109651) is N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1cccc2sc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is QHEPKLZVYYTOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S2/c1-17-6-5-9-21-23(17)26-24(31-21)27(16-18-7-3-2-4-8-18)22(28)14-15-32(29,30)20-12-10-19(25)11-13-20/h2-13H,14-16H2,1H3.
What are the key properties of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 485.03 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41109651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).