3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide

C23H19ClN2O3S2 — CID 18581938

IUPAC3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H19ClN2O3S2/c24-19-12-7-13-20-22(19)25-23(30-20)26(16-17-8-3-1-4-9-17)21(27)14-15-31(28,29)18-10-5-2-6-11-18/h1-13H,14-16H2
InChIKeyOJCDGKCZJKZLCE-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.35
Rot. Bonds7

About 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 18581938) has the molecular formula C23H19ClN2O3S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
PubChem CID18581938
Molecular FormulaC23H19ClN2O3S2
Molecular Weight471.00 g/mol
Exact Mass470.05
IUPAC Name3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H19ClN2O3S2/c24-19-12-7-13-20-22(19)25-23(30-20)26(16-17-8-3-1-4-9-17)21(27)14-15-31(28,29)18-10-5-2-6-11-18/h1-13H,14-16H2
InChIKeyOJCDGKCZJKZLCE-UHFFFAOYSA-N
XLogP5.35
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.35
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
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonylbutanamide
CID 41320160
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 41109876
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323176
4-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]butanamide
CID 41272636
4-(benzenesulfonyl)-N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 41273292
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 41109848
N-benzyl-4-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 41109819
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide (CID 18581938) is 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is OJCDGKCZJKZLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S2/c24-19-12-7-13-20-22(19)25-23(30-20)26(16-17-8-3-1-4-9-17)21(27)14-15-31(28,29)18-10-5-2-6-11-18/h1-13H,14-16H2.
What are the key properties of 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 471.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 18581938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).