1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide

C23H29N5O3S2 — CID 4812089

IUPAC1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H29N5O3S2/c1-2-3-11-28-21-10-9-19(33(24,30)31)16-20(21)25-23(28)32-17-22(29)27-14-12-26(13-15-27)18-7-5-4-6-8-18/h4-10,16H,2-3,11-15,17H2,1H3,(H2,24,30,31)
InChIKeyVXURONREIMKGSO-UHFFFAOYSA-N
MW487.65 g/mol
LogP2.92
Rot. Bonds8

About 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide

1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 4812089) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID4812089
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H29N5O3S2/c1-2-3-11-28-21-10-9-19(33(24,30)31)16-20(21)25-23(28)32-17-22(29)27-14-12-26(13-15-27)18-7-5-4-6-8-18/h4-10,16H,2-3,11-15,17H2,1H3,(H2,24,30,31)
InChIKeyVXURONREIMKGSO-UHFFFAOYSA-N
XLogP2.92
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 4812097
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4883887
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 41169247
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41142135
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide (CID 4812089) is 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide is CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is VXURONREIMKGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-2-3-11-28-21-10-9-19(33(24,30)31)16-20(21)25-23(28)32-17-22(29)27-14-12-26(13-15-27)18-7-5-4-6-8-18/h4-10,16H,2-3,11-15,17H2,1H3,(H2,24,30,31).
What are the key properties of 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 487.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 4812089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).