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

C18H17ClN2O3S3 — CID 41320140

IUPAC4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
SMILESCSc1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H17ClN2O3S3/c1-25-14-4-2-5-15-17(14)21-18(26-15)20-16(22)6-3-11-27(23,24)13-9-7-12(19)8-10-13/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21,22)
InChIKeyQSEMSWGNGOWLDG-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.86
Rot. Bonds7

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

4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41320140) has the molecular formula C18H17ClN2O3S3 and a molecular weight of 441.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID41320140
Molecular FormulaC18H17ClN2O3S3
Molecular Weight441.00 g/mol
Exact Mass440.01
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
SMILESCSc1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H17ClN2O3S3/c1-25-14-4-2-5-15-17(14)21-18(26-15)20-16(22)6-3-11-27(23,24)13-9-7-12(19)8-10-13/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21,22)
InChIKeyQSEMSWGNGOWLDG-UHFFFAOYSA-N
XLogP4.86
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938525
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
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
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
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-fluorophenyl)sulfonylpropanamide
CID 7254392
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544064
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586047
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544666

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide (CID 41320140) is 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide is CSc1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is QSEMSWGNGOWLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S3/c1-25-14-4-2-5-15-17(14)21-18(26-15)20-16(22)6-3-11-27(23,24)13-9-7-12(19)8-10-13/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21,22).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 441.00 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41320140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).