(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C22H28N4O4S2 — CID 55943395

IUPAC(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-2-24-11-13-25(14-12-24)32(29,30)18-7-3-6-17(16-18)23-21(27)19-8-4-10-26(19)22(28)20-9-5-15-31-20/h3,5-7,9,15-16,19H,2,4,8,10-14H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyJANBWBBQKRXAQR-IBGZPJMESA-N
MW476.62 g/mol
LogP2.32
Rot. Bonds6

About (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55943395) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55943395
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2)CC1
InChIInChI=1S/C22H28N4O4S2/c1-2-24-11-13-25(14-12-24)32(29,30)18-7-3-6-17(16-18)23-21(27)19-8-4-10-26(19)22(28)20-9-5-15-31-20/h3,5-7,9,15-16,19H,2,4,8,10-14H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyJANBWBBQKRXAQR-IBGZPJMESA-N
XLogP2.32
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55943962
(2R)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2089690
methyl 3-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 9323125
N-[3-(methylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112767377
(2S)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41183676
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]oxolane-2-carboxamide
CID 55374541
1-(2-methylpropanoyl)-N-(3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55883513
N-(2,3-dihydro-1H-inden-5-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42908057
N-(3-fluoro-4-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51159772
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
(2S,4S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120639924

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55943395) is (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c2)CC1.
What is the InChIKey of (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is JANBWBBQKRXAQR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-2-24-11-13-25(14-12-24)32(29,30)18-7-3-6-17(16-18)23-21(27)19-8-4-10-26(19)22(28)20-9-5-15-31-20/h3,5-7,9,15-16,19H,2,4,8,10-14H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55943395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).