(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

C21H21ClN4O3S2 — CID 11477087

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIInChI=1S/C21H21ClN4O3S2/c22-20-6-5-19(30-20)8-12-31(28,29)24-13-16-7-10-25(14-16)21(27)17-1-3-18(4-2-17)26-11-9-23-15-26/h1-6,8-9,11-12,15-16,24H,7,10,13-14H2/b12-8+/t16-/m1/s1
InChIKeyBSKSLLKGZHNTRG-OQRGYWNNSA-N
MW477.01 g/mol
LogP3.64
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 11477087) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID11477087
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1
InChIInChI=1S/C21H21ClN4O3S2/c22-20-6-5-19(30-20)8-12-31(28,29)24-13-16-7-10-25(14-16)21(27)17-1-3-18(4-2-17)26-11-9-23-15-26/h1-6,8-9,11-12,15-16,24H,7,10,13-14H2/b12-8+/t16-/m1/s1
InChIKeyBSKSLLKGZHNTRG-OQRGYWNNSA-N
XLogP3.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)thiophene-2-carboxamide
CID 18376921
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide
CID 44456118
5-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclopentyl)thiophene-2-carboxamide
CID 11248439
5-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 11397605
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 11273218
4-[(3S)-3-[(3-aminopyrazin-2-yl)methyl-[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 11444718
(E)-3-(5-chlorothiophen-2-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 137661227
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
CID 126962500
N-[2-[5-[2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]acetamide
CID 33295554
N-(3-imidazol-1-ylpropyl)-3,5-bis(thiophen-2-ylsulfonylamino)benzamide
CID 4070087
N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16282638
N-[4-(1H-imidazol-1-yl)benzyl]thiophene-2-carboxamide
CID 44175073

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 11477087) is (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is O=C(c1ccc(-n2ccnc2)cc1)N1CC[C@H](CNS(=O)(=O)/C=C/c2ccc(Cl)s2)C1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is BSKSLLKGZHNTRG-OQRGYWNNSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c22-20-6-5-19(30-20)8-12-31(28,29)24-13-16-7-10-25(14-16)21(27)17-1-3-18(4-2-17)26-11-9-23-15-26/h1-6,8-9,11-12,15-16,24H,7,10,13-14H2/b12-8+/t16-/m1/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 477.01 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-(4-imidazol-1-ylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 11477087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).