N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide

C22H17ClN2O4S2 — CID 135732201

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C22H17ClN2O4S2/c23-14-5-8-16(9-6-14)31(28,29)12-11-21(27)24-15-7-10-17(19(26)13-15)22-25-18-3-1-2-4-20(18)30-22/h1-10,13,26H,11-12H2,(H,24,27)
InChIKeyCNRLPVFEWWWMCV-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.12
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide (PubChem CID 135732201) has the molecular formula C22H17ClN2O4S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
PubChem CID135732201
Molecular FormulaC22H17ClN2O4S2
Molecular Weight472.98 g/mol
Exact Mass472.03
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C22H17ClN2O4S2/c23-14-5-8-16(9-6-14)31(28,29)12-11-21(27)24-15-7-10-17(19(26)13-15)22-25-18-3-1-2-4-20(18)30-22/h1-10,13,26H,11-12H2,(H,24,27)
InChIKeyCNRLPVFEWWWMCV-UHFFFAOYSA-N
XLogP5.12
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1362904
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 18580121
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530
3-(4-chlorophenyl)sulfonyl-N-naphthalen-2-ylpropanamide
CID 2902895
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-(4-chlorophenyl)sulfonylbutanamide
CID 18586047
4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
CID 18585740
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide (CID 135732201) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide?
The InChIKey is CNRLPVFEWWWMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S2/c23-14-5-8-16(9-6-14)31(28,29)12-11-21(27)24-15-7-10-17(19(26)13-15)22-25-18-3-1-2-4-20(18)30-22/h1-10,13,26H,11-12H2,(H,24,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide has a molecular weight of 472.98 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide is sourced from PubChem (CID 135732201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).