(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C22H27N3O4S2 — CID 55943962

IUPAC(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C22H27N3O4S2/c26-21(19-10-6-14-25(19)22(27)20-11-7-15-30-20)23-17-8-5-9-18(16-17)31(28,29)24-12-3-1-2-4-13-24/h5,7-9,11,15-16,19H,1-4,6,10,12-14H2,(H,23,26)/t19-/m0/s1
InChIKeyPXOIPOVTHHQBKH-IBGZPJMESA-N
MW461.61 g/mol
LogP3.56
Rot. Bonds5

About (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55943962) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55943962
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C22H27N3O4S2/c26-21(19-10-6-14-25(19)22(27)20-11-7-15-30-20)23-17-8-5-9-18(16-17)31(28,29)24-12-3-1-2-4-13-24/h5,7-9,11,15-16,19H,1-4,6,10,12-14H2,(H,23,26)/t19-/m0/s1
InChIKeyPXOIPOVTHHQBKH-IBGZPJMESA-N
XLogP3.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55943395
(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
1-(2-methylpropanoyl)-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55883513
(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41183676
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125
1-(4-fluorophenyl)sulfonyl-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 43019338
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
(2R)-N-[4-(phenylcarbamoylamino)phenyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 32953422
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51213620
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55943962) is (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PXOIPOVTHHQBKH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4S2/c26-21(19-10-6-14-25(19)22(27)20-11-7-15-30-20)23-17-8-5-9-18(16-17)31(28,29)24-12-3-1-2-4-13-24/h5,7-9,11,15-16,19H,1-4,6,10,12-14H2,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55943962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).