3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one

C37H38ClN5O5S — CID 66755333

IUPAC3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](N4CCN(Cc5ccccc5)CC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C37H38ClN5O5S/c1-48-31-13-15-32(16-14-31)49(46,47)43-33-17-12-29(38)24-34(33)42(37(43)45)35(28-10-6-3-7-11-28)36(44)41-19-18-30(26-41)40-22-20-39(21-23-40)25-27-8-4-2-5-9-27/h2-17,24,30,35H,18-23,25-26H2,1H3/t30-,35?/m0/s1
InChIKeyFPAYJSZIOMUWHK-KIYCQYGCSA-N
MW700.26 g/mol
LogP4.71
Rot. Bonds9

About 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one

3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one (PubChem CID 66755333) has the molecular formula C37H38ClN5O5S and a molecular weight of 700.26 g/mol. Its IUPAC name is 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
PubChem CID66755333
Molecular FormulaC37H38ClN5O5S
Molecular Weight700.26 g/mol
Exact Mass699.23
IUPAC Name3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](N4CCN(Cc5ccccc5)CC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C37H38ClN5O5S/c1-48-31-13-15-32(16-14-31)49(46,47)43-33-17-12-29(38)24-34(33)42(37(43)45)35(28-10-6-3-7-11-28)36(44)41-19-18-30(26-41)40-22-20-39(21-23-40)25-27-8-4-2-5-9-27/h2-17,24,30,35H,18-23,25-26H2,1H3/t30-,35?/m0/s1
InChIKeyFPAYJSZIOMUWHK-KIYCQYGCSA-N
XLogP4.71
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.26
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one with MolForge

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Related Compounds

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
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
CID 66755658
5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755563
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
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66755157
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
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
CID 66754950
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
2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 66755284
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
The IUPAC name of 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) is 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one.
What is the SMILES notation for 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
The canonical SMILES for 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one is COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@H](N4CCN(Cc5ccccc5)CC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
The InChIKey is FPAYJSZIOMUWHK-KIYCQYGCSA-N. The full InChI is InChI=1S/C37H38ClN5O5S/c1-48-31-13-15-32(16-14-31)49(46,47)43-33-17-12-29(38)24-34(33)42(37(43)45)35(28-10-6-3-7-11-28)36(44)41-19-18-30(26-41)40-22-20-39(21-23-40)25-27-8-4-2-5-9-27/h2-17,24,30,35H,18-23,25-26H2,1H3/t30-,35?/m0/s1.
What are the key properties of 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one has a molecular weight of 700.26 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one is sourced from PubChem (CID 66755333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).