N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide

C32H39FN4O2S — CID 10153024

IUPACN-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide
SMILESCCCCN(Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C32H39FN4O2S/c1-3-4-20-36(40(38,39)31-21-28(33)17-16-25(31)2)24-32-34-29-14-8-9-15-30(29)37(32)23-27-13-7-6-12-26(27)22-35-18-10-5-11-19-35/h6-9,12-17,21H,3-5,10-11,18-20,22-24H2,1-2H3
InChIKeyXJGGELMHLVNIDV-UHFFFAOYSA-N
MW562.76 g/mol
LogP6.51
Rot. Bonds11

About N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide

N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide (PubChem CID 10153024) has the molecular formula C32H39FN4O2S and a molecular weight of 562.76 g/mol. Its IUPAC name is N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide
PubChem CID10153024
Molecular FormulaC32H39FN4O2S
Molecular Weight562.76 g/mol
Exact Mass562.28
IUPAC NameN-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide
SMILESCCCCN(Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C32H39FN4O2S/c1-3-4-20-36(40(38,39)31-21-28(33)17-16-25(31)2)24-32-34-29-14-8-9-15-30(29)37(32)23-27-13-7-6-12-26(27)22-35-18-10-5-11-19-35/h6-9,12-17,21H,3-5,10-11,18-20,22-24H2,1-2H3
InChIKeyXJGGELMHLVNIDV-UHFFFAOYSA-N
XLogP6.51
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3,4-difluoro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzamide
CID 20800941
N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 22393948
2-[2-(azepan-1-ylmethyl)benzimidazol-1-yl]-N-butyl-N-methylacetamide
CID 23609975
2-[butyl-(5-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 47064825
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
2-chloro-N-(2-methylpropyl)-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5-(trifluoromethyl)benzamide
CID 20800927
N-[(3-chloro-1-benzothiophen-2-yl)sulfonyl]-N-[2-(dimethylamino)ethyl]-2-[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]acetamide
CID 10240302
2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
CID 18885639
1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90664622
N,N-dibutyl-1-[[1-(4-fluorophenyl)benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124823903
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;undecanoic acid
CID 656650
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide (CID 10153024) is N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide is CCCCN(Cc1nc2ccccc2n1Cc1ccccc1CN1CCCCC1)S(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is XJGGELMHLVNIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O2S/c1-3-4-20-36(40(38,39)31-21-28(33)17-16-25(31)2)24-32-34-29-14-8-9-15-30(29)37(32)23-27-13-7-6-12-26(27)22-35-18-10-5-11-19-35/h6-9,12-17,21H,3-5,10-11,18-20,22-24H2,1-2H3.
What are the key properties of N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide?
N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 562.76 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-fluoro-2-methyl-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 10153024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).