5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one

C34H40ClN5O6S — CID 66755563

IUPAC5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
SMILESCCCN1CCN(C2CCN(C(=O)C(c3ccccc3OC)n3c(=O)n(S(=O)(=O)c4ccc(OC)cc4)c4ccc(Cl)cc43)C2)CC1
InChIInChI=1S/C34H40ClN5O6S/c1-4-16-36-18-20-37(21-19-36)25-15-17-38(23-25)33(41)32(28-7-5-6-8-31(28)46-3)39-30-22-24(35)9-14-29(30)40(34(39)42)47(43,44)27-12-10-26(45-2)11-13-27/h5-14,22,25,32H,4,15-21,23H2,1-3H3
InChIKeyNKACFFRDSLBNPR-UHFFFAOYSA-N
MW682.24 g/mol
LogP3.93
Rot. Bonds10

About 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one

5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one (PubChem CID 66755563) has the molecular formula C34H40ClN5O6S and a molecular weight of 682.24 g/mol. Its IUPAC name is 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
PubChem CID66755563
Molecular FormulaC34H40ClN5O6S
Molecular Weight682.24 g/mol
Exact Mass681.24
IUPAC Name5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
SMILESCCCN1CCN(C2CCN(C(=O)C(c3ccccc3OC)n3c(=O)n(S(=O)(=O)c4ccc(OC)cc4)c4ccc(Cl)cc43)C2)CC1
InChIInChI=1S/C34H40ClN5O6S/c1-4-16-36-18-20-37(21-19-36)25-15-17-38(23-25)33(41)32(28-7-5-6-8-31(28)46-3)39-30-22-24(35)9-14-29(30)40(34(39)42)47(43,44)27-12-10-26(45-2)11-13-27/h5-14,22,25,32H,4,15-21,23H2,1-3H3
InChIKeyNKACFFRDSLBNPR-UHFFFAOYSA-N
XLogP3.93
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.24
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-[(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-(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-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66755157
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
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
2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 66755284
1-(4-methoxyphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 90483664
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
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
The IUPAC name of 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) is 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
The canonical SMILES for 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one is CCCN1CCN(C2CCN(C(=O)C(c3ccccc3OC)n3c(=O)n(S(=O)(=O)c4ccc(OC)cc4)c4ccc(Cl)cc43)C2)CC1.
What is the InChIKey of 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
The InChIKey is NKACFFRDSLBNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O6S/c1-4-16-36-18-20-37(21-19-36)25-15-17-38(23-25)33(41)32(28-7-5-6-8-31(28)46-3)39-30-22-24(35)9-14-29(30)40(34(39)42)47(43,44)27-12-10-26(45-2)11-13-27/h5-14,22,25,32H,4,15-21,23H2,1-3H3.
What are the key properties of 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one?
5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one has a molecular weight of 682.24 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one is sourced from PubChem (CID 66755563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).