1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile

C33H37N7O4S — CID 66755626

IUPAC1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
SMILESCCCN1CCN([C@H]2CCN(C(=O)C(c3ccccc3)n3c(=O)n(S(=O)(=O)c4ccc(C)cn4)c4ccc(C#N)cc43)C2)CC1
InChIInChI=1S/C33H37N7O4S/c1-3-14-36-16-18-37(19-17-36)27-13-15-38(23-27)32(41)31(26-7-5-4-6-8-26)39-29-20-25(21-34)10-11-28(29)40(33(39)42)45(43,44)30-12-9-24(2)22-35-30/h4-12,20,22,27,31H,3,13-19,23H2,1-2H3/t27-,31?/m0/s1
InChIKeyMZVOXFOEEHWHPX-LMUZMDBKSA-N
MW627.77 g/mol
LogP2.83
Rot. Bonds8

About 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile

1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile (PubChem CID 66755626) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
PubChem CID66755626
Molecular FormulaC33H37N7O4S
Molecular Weight627.77 g/mol
Exact Mass627.26
IUPAC Name1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
SMILESCCCN1CCN([C@H]2CCN(C(=O)C(c3ccccc3)n3c(=O)n(S(=O)(=O)c4ccc(C)cn4)c4ccc(C#N)cc43)C2)CC1
InChIInChI=1S/C33H37N7O4S/c1-3-14-36-16-18-37(19-17-36)27-13-15-38(23-27)32(41)31(26-7-5-4-6-8-26)39-29-20-25(21-34)10-11-28(29)40(33(39)42)45(43,44)30-12-9-24(2)22-35-30/h4-12,20,22,27,31H,3,13-19,23H2,1-2H3/t27-,31?/m0/s1
InChIKeyMZVOXFOEEHWHPX-LMUZMDBKSA-N
XLogP2.83
TPSA124.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile with MolForge

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 66755238
3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755333
3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile
CID 87136304
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66754702
3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
CID 66755119
tert-butyl N-[1-[2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate
CID 66754991
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
CID 66755658
(2S)-2-amino-1-[(3R)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 99852464
5-chloro-3-[1-(3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755311
1-(4-cyclopentylpiperazin-1-yl)-2-phenylpentan-1-one
CID 55584335
[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
CID 67164114
N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 67164899

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile (CID 66755626) is 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile is CCCN1CCN([C@H]2CCN(C(=O)C(c3ccccc3)n3c(=O)n(S(=O)(=O)c4ccc(C)cn4)c4ccc(C#N)cc43)C2)CC1.
What is the InChIKey of 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?
The InChIKey is MZVOXFOEEHWHPX-LMUZMDBKSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-3-14-36-16-18-37(19-17-36)27-13-15-38(23-27)32(41)31(26-7-5-4-6-8-26)39-29-20-25(21-34)10-11-28(29)40(33(39)42)45(43,44)30-12-9-24(2)22-35-30/h4-12,20,22,27,31H,3,13-19,23H2,1-2H3/t27-,31?/m0/s1.
What are the key properties of 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?
1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile has a molecular weight of 627.77 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 66755626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).