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

C19H19ClN2O3S2 — CID 16938501

IUPAC3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)c1cccc2sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C19H19ClN2O3S2/c1-12(2)15-4-3-5-16-18(15)22-19(26-16)21-17(23)10-11-27(24,25)14-8-6-13(20)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyIDFKYFIHAGVYEN-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.88
Rot. Bonds6

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

3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16938501) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16938501
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)c1cccc2sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C19H19ClN2O3S2/c1-12(2)15-4-3-5-16-18(15)22-19(26-16)21-17(23)10-11-27(24,25)14-8-6-13(20)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,21,22,23)
InChIKeyIDFKYFIHAGVYEN-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938525
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140
N-(4-bromo-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586072
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
4-(4-chlorophenyl)sulfonyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)butanamide
CID 41319706
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544064
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 16552582
3-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16551103
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 16938501) is 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is CC(C)c1cccc2sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is IDFKYFIHAGVYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-12(2)15-4-3-5-16-18(15)22-19(26-16)21-17(23)10-11-27(24,25)14-8-6-13(20)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,21,22,23).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 422.96 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16938501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).