(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

C24H21ClN2O4S2 — CID 118952778

IUPAC(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)sc2ccc(Cl)cc12
InChIInChI=1S/C24H21ClN2O4S2/c1-14-19-12-16(25)6-9-22(19)32-24(14)33(30,31)26-20-7-8-21(18-5-3-2-4-17(18)20)27-11-10-15(13-27)23(28)29/h2-9,12,15,26H,10-11,13H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyPPNHEBZGMPVYOZ-HNNXBMFYSA-N
MW501.03 g/mol
LogP5.73
Rot. Bonds5

About (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 118952778) has the molecular formula C24H21ClN2O4S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID118952778
Molecular FormulaC24H21ClN2O4S2
Molecular Weight501.03 g/mol
Exact Mass500.06
IUPAC Name(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)sc2ccc(Cl)cc12
InChIInChI=1S/C24H21ClN2O4S2/c1-14-19-12-16(25)6-9-22(19)32-24(14)33(30,31)26-20-7-8-21(18-5-3-2-4-17(18)20)27-11-10-15(13-27)23(28)29/h2-9,12,15,26H,10-11,13H2,1H3,(H,28,29)/t15-/m0/s1
InChIKeyPPNHEBZGMPVYOZ-HNNXBMFYSA-N
XLogP5.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid 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

(3S)-1-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952780
(3R)-1-[4-[(1,2-dimethylindol-3-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952713
1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118963943
N-(4-benzoyl-2-methylsulfonylphenyl)-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 12045138
(3R)-1-[4-[(2,4-dimethoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952754
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
5-chloro-N-(4-methoxy-2-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 142659771
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-3-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 67984159
(3R)-1-[5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]quinolin-8-yl]pyrrolidine-3-carboxylic acid
CID 118952784

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid (CID 118952778) is (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is Cc1c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)sc2ccc(Cl)cc12.
What is the InChIKey of (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is PPNHEBZGMPVYOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S2/c1-14-19-12-16(25)6-9-22(19)32-24(14)33(30,31)26-20-7-8-21(18-5-3-2-4-17(18)20)27-11-10-15(13-27)23(28)29/h2-9,12,15,26H,10-11,13H2,1H3,(H,28,29)/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 501.03 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118952778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).