2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C21H34N4O3S — CID 78826478

IUPAC2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN(CCO)C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H34N4O3S/c1-4-12-25-20-11-10-18(29(27,28)23(2)3)15-19(20)22-21(25)16-24(13-14-26)17-8-6-5-7-9-17/h10-11,15,17,26H,4-9,12-14,16H2,1-3H3
InChIKeyDWFMTOLAPINQBH-UHFFFAOYSA-N
MW422.60 g/mol
LogP2.82
Rot. Bonds9

About 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 78826478) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID78826478
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(CN(CCO)C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H34N4O3S/c1-4-12-25-20-11-10-18(29(27,28)23(2)3)15-19(20)22-21(25)16-24(13-14-26)17-8-6-5-7-9-17/h10-11,15,17,26H,4-9,12-14,16H2,1-3H3
InChIKeyDWFMTOLAPINQBH-UHFFFAOYSA-N
XLogP2.82
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 78826478) is 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(CN(CCO)C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is DWFMTOLAPINQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-4-12-25-20-11-10-18(29(27,28)23(2)3)15-19(20)22-21(25)16-24(13-14-26)17-8-6-5-7-9-17/h10-11,15,17,26H,4-9,12-14,16H2,1-3H3.
What are the key properties of 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 422.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 78826478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).