(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H21N3O4S2 — CID 9465319

IUPAC(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O4S2/c19-27(24,25)14-7-5-13(6-8-14)9-10-20-17(22)15-3-1-11-21(15)18(23)16-4-2-12-26-16/h2,4-8,12,15H,1,3,9-11H2,(H,20,22)(H2,19,24,25)/t15-/m0/s1
InChIKeyPAAHWGVSZXPLKA-HNNXBMFYSA-N
MW407.52 g/mol
LogP1.36
Rot. Bonds6

About (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 9465319) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID9465319
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O4S2/c19-27(24,25)14-7-5-13(6-8-14)9-10-20-17(22)15-3-1-11-21(15)18(23)16-4-2-12-26-16/h2,4-8,12,15H,1,3,9-11H2,(H,20,22)(H2,19,24,25)/t15-/m0/s1
InChIKeyPAAHWGVSZXPLKA-HNNXBMFYSA-N
XLogP1.36
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 86919860
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844555
1-(thiophene-2-carbonyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-2-carboxamide
CID 78882058
N-(2-aminoethyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 119382527
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
N-[2-(2,6-difluorophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78892566
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 9465319) is (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1.
What is the InChIKey of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PAAHWGVSZXPLKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c19-27(24,25)14-7-5-13(6-8-14)9-10-20-17(22)15-3-1-11-21(15)18(23)16-4-2-12-26-16/h2,4-8,12,15H,1,3,9-11H2,(H,20,22)(H2,19,24,25)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-sulfamoylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 9465319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).