N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide

C21H22ClN3O4S2 — CID 53081166

IUPACN-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H22ClN3O4S2/c1-14-12-15(22)4-6-17(14)23-20(26)8-11-25-18-7-5-16(13-19(18)30-21(25)27)31(28,29)24-9-2-3-10-24/h4-7,12-13H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyPQEKBBWBIKFZGV-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.84
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide

N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide (PubChem CID 53081166) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
PubChem CID53081166
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC NameN-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C21H22ClN3O4S2/c1-14-12-15(22)4-6-17(14)23-20(26)8-11-25-18-7-5-16(13-19(18)30-21(25)27)31(28,29)24-9-2-3-10-24/h4-7,12-13H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyPQEKBBWBIKFZGV-UHFFFAOYSA-N
XLogP3.84
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide 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

3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
CID 53081215
N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081171
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
CID 53081192
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 53081184
N-(4-chloro-2-methylphenyl)-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 7992594
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530060
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 100530071
N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080560
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 26466112
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
N-(5-chloro-2-methylphenyl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26894174

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide (CID 53081166) is N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide is Cc1cc(Cl)ccc1NC(=O)CCn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
The InChIKey is PQEKBBWBIKFZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-14-12-15(22)4-6-17(14)23-20(26)8-11-25-18-7-5-16(13-19(18)30-21(25)27)31(28,29)24-9-2-3-10-24/h4-7,12-13H,2-3,8-11H2,1H3,(H,23,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide?
N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide has a molecular weight of 480.01 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide is sourced from PubChem (CID 53081166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).