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

C20H21ClN2O3S2 — CID 16938525

IUPAC4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)c1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H21ClN2O3S2/c1-13(2)16-5-3-6-17-19(16)23-20(27-17)22-18(24)7-4-12-28(25,26)15-10-8-14(21)9-11-15/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,22,23,24)
InChIKeyYNDMWROSFQMJDV-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.27
Rot. Bonds7

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

4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 16938525) has the molecular formula C20H21ClN2O3S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
PubChem CID16938525
Molecular FormulaC20H21ClN2O3S2
Molecular Weight436.99 g/mol
Exact Mass436.07
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)c1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H21ClN2O3S2/c1-13(2)16-5-3-6-17-19(16)23-20(27-17)22-18(24)7-4-12-28(25,26)15-10-8-14(21)9-11-15/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,22,23,24)
InChIKeyYNDMWROSFQMJDV-UHFFFAOYSA-N
XLogP5.27
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
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
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-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938521
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
4-(4-chlorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938850
4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 19218842
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544064

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (CID 16938525) is 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is CC(C)c1cccc2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is YNDMWROSFQMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S2/c1-13(2)16-5-3-6-17-19(16)23-20(27-17)22-18(24)7-4-12-28(25,26)15-10-8-14(21)9-11-15/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 436.99 g/mol, XLogP of 5.27, 7 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-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 16938525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).