N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide

C25H23ClN2O3S2 — CID 41110183

IUPACN-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C25H23ClN2O3S2/c1-2-18-8-13-22-23(16-18)32-25(27-22)28(17-19-6-4-3-5-7-19)24(29)14-15-33(30,31)21-11-9-20(26)10-12-21/h3-13,16H,2,14-15,17H2,1H3
InChIKeyKLFNMGNHWXOIJS-UHFFFAOYSA-N
MW499.06 g/mol
LogP5.91
Rot. Bonds8

About N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide

N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41110183) has the molecular formula C25H23ClN2O3S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID41110183
Molecular FormulaC25H23ClN2O3S2
Molecular Weight499.06 g/mol
Exact Mass498.08
IUPAC NameN-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C25H23ClN2O3S2/c1-2-18-8-13-22-23(16-18)32-25(27-22)28(17-19-6-4-3-5-7-19)24(29)14-15-33(30,31)21-11-9-20(26)10-12-21/h3-13,16H,2,14-15,17H2,1H3
InChIKeyKLFNMGNHWXOIJS-UHFFFAOYSA-N
XLogP5.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171
4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41274270
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146485
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194
3-(benzenesulfonyl)-N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 18581957
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 41116137
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 41109878
4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318972
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41045219

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide (CID 41110183) is N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide is CCc1ccc2nc(N(Cc3ccccc3)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is KLFNMGNHWXOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S2/c1-2-18-8-13-22-23(16-18)32-25(27-22)28(17-19-6-4-3-5-7-19)24(29)14-15-33(30,31)21-11-9-20(26)10-12-21/h3-13,16H,2,14-15,17H2,1H3.
What are the key properties of N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 499.06 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41110183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).