4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide

C19H19ClN2O3S2 — CID 41319706

IUPAC4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc2c1C
InChIInChI=1S/C19H19ClN2O3S2/c1-12-5-10-16-18(13(12)2)22-19(26-16)21-17(23)4-3-11-27(24,25)15-8-6-14(20)7-9-15/h5-10H,3-4,11H2,1-2H3,(H,21,22,23)
InChIKeyVFYSYLPYSQMLTC-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.76
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide

4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41319706) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID41319706
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc2c1C
InChIInChI=1S/C19H19ClN2O3S2/c1-12-5-10-16-18(13(12)2)22-19(26-16)21-17(23)4-3-11-27(24,25)15-8-6-14(20)7-9-15/h5-10H,3-4,11H2,1-2H3,(H,21,22,23)
InChIKeyVFYSYLPYSQMLTC-UHFFFAOYSA-N
XLogP4.76
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140
4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938525
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586007
N'-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanehydrazide
CID 43953418
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
CID 41319585
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 16552582
4-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
CID 16823721
3-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16551103

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide (CID 41319706) is 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide is Cc1ccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc2c1C.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is VFYSYLPYSQMLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-12-5-10-16-18(13(12)2)22-19(26-16)21-17(23)4-3-11-27(24,25)15-8-6-14(20)7-9-15/h5-10H,3-4,11H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 422.96 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41319706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).