1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide

C26H34N4O3S — CID 22181395

IUPAC1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide
SMILESCCOc1ccc(Cc2nc3cc(S(=O)(=O)NCCN4CCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H34N4O3S/c1-2-33-22-9-7-20(8-10-22)17-26-28-24-18-23(11-12-25(24)30(26)19-21-5-6-21)34(31,32)27-13-16-29-14-3-4-15-29/h7-12,18,21,27H,2-6,13-17,19H2,1H3
InChIKeyOGXPKUIMYPHPMS-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.81
Rot. Bonds11

About 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide

1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide (PubChem CID 22181395) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide
PubChem CID22181395
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide
SMILESCCOc1ccc(Cc2nc3cc(S(=O)(=O)NCCN4CCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H34N4O3S/c1-2-33-22-9-7-20(8-10-22)17-26-28-24-18-23(11-12-25(24)30(26)19-21-5-6-21)34(31,32)27-13-16-29-14-3-4-15-29/h7-12,18,21,27H,2-6,13-17,19H2,1H3
InChIKeyOGXPKUIMYPHPMS-UHFFFAOYSA-N
XLogP3.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanethione
CID 22181293
2-[(4-ethoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-5-amine
CID 59799759
N,1-dibutyl-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole-5-sulfonamide
CID 4103075
2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10370107
2-[(4-ethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 10098873
2-[[4-(2-fluoroethoxy)phenyl]methyl]-5-nitro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 172871918
N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
2-[5-ethoxy-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanol
CID 82311696
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
4-ethoxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47062275
N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide?
The IUPAC name of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide (CID 22181395) is 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide is CCOc1ccc(Cc2nc3cc(S(=O)(=O)NCCN4CCCC4)ccc3n2CC2CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide?
The InChIKey is OGXPKUIMYPHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-2-33-22-9-7-20(8-10-22)17-26-28-24-18-23(11-12-25(24)30(26)19-21-5-6-21)34(31,32)27-13-16-29-14-3-4-15-29/h7-12,18,21,27H,2-6,13-17,19H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide?
1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide has a molecular weight of 482.65 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 22181395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).