2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide

C26H35N5O3S — CID 46696516

IUPAC2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)n1cccc/c1=N\C1CCCCC1)n2C
InChIInChI=1S/C26H35N5O3S/c1-4-30(5-2)35(33,34)21-14-15-23-22(19-21)28-24(29(23)3)16-17-26(32)31-18-10-9-13-25(31)27-20-11-7-6-8-12-20/h9-10,13-15,18-20H,4-8,11-12,16-17H2,1-3H3/b27-25+
InChIKeyYQJFLHADRPFZBI-IMVLJIQESA-N
MW497.67 g/mol
LogP3.91
Rot. Bonds8

About 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide

2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide (PubChem CID 46696516) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
PubChem CID46696516
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)n1cccc/c1=N\C1CCCCC1)n2C
InChIInChI=1S/C26H35N5O3S/c1-4-30(5-2)35(33,34)21-14-15-23-22(19-21)28-24(29(23)3)16-17-26(32)31-18-10-9-13-25(31)27-20-11-7-6-8-12-20/h9-10,13-15,18-20H,4-8,11-12,16-17H2,1-3H3/b27-25+
InChIKeyYQJFLHADRPFZBI-IMVLJIQESA-N
XLogP3.91
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(E)-3-(2-cyclohexylimino-1-pyridinyl)-3-oxoprop-1-enyl]-N,N-diethylbenzenesulfonamide
CID 16605071
N,N-diethyl-1-methyl-2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]benzimidazole-5-sulfonamide
CID 43007561
2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
CID 55342404
N-cyclohexyl-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 46666978
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methylpropyl)propanamide
CID 51159076
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(3-indol-1-ylpropyl)propanamide
CID 55369870
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(oxolan-3-ylmethyl)propanamide
CID 55659140
N-cycloheptyl-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 3899402
N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 40606681
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentyl-N-propan-2-ylpropanamide
CID 55601933

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide (CID 46696516) is 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)n1cccc/c1=N\C1CCCCC1)n2C.
What is the InChIKey of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
The InChIKey is YQJFLHADRPFZBI-IMVLJIQESA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-4-30(5-2)35(33,34)21-14-15-23-22(19-21)28-24(29(23)3)16-17-26(32)31-18-10-9-13-25(31)27-20-11-7-6-8-12-20/h9-10,13-15,18-20H,4-8,11-12,16-17H2,1-3H3/b27-25+.
What are the key properties of 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide?
2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide has a molecular weight of 497.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclohexylimino-1-pyridinyl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46696516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).