N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide

C32H39FN4O2S — CID 22393948

IUPACN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide
SMILESCCCCN(C(Cc1ccccc1CN1CCCCC1)c1nc2ccccc2[nH]1)S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C32H39FN4O2S/c1-3-4-20-37(40(38,39)31-22-27(33)17-16-24(31)2)30(32-34-28-14-8-9-15-29(28)35-32)21-25-12-6-7-13-26(25)23-36-18-10-5-11-19-36/h6-9,12-17,22,30H,3-5,10-11,18-21,23H2,1-2H3,(H,34,35)
InChIKeyGITILRPNMGNDGV-UHFFFAOYSA-N
MW562.76 g/mol
LogP6.77
Rot. Bonds11

About N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide

N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 22393948) has the molecular formula C32H39FN4O2S and a molecular weight of 562.76 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide
PubChem CID22393948
Molecular FormulaC32H39FN4O2S
Molecular Weight562.76 g/mol
Exact Mass562.28
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide
SMILESCCCCN(C(Cc1ccccc1CN1CCCCC1)c1nc2ccccc2[nH]1)S(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C32H39FN4O2S/c1-3-4-20-37(40(38,39)31-22-27(33)17-16-24(31)2)30(32-34-28-14-8-9-15-29(28)35-32)21-25-12-6-7-13-26(25)23-36-18-10-5-11-19-36/h6-9,12-17,22,30H,3-5,10-11,18-21,23H2,1-2H3,(H,34,35)
InChIKeyGITILRPNMGNDGV-UHFFFAOYSA-N
XLogP6.77
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide (CID 22393948) is N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide is CCCCN(C(Cc1ccccc1CN1CCCCC1)c1nc2ccccc2[nH]1)S(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is GITILRPNMGNDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O2S/c1-3-4-20-37(40(38,39)31-22-27(33)17-16-24(31)2)30(32-34-28-14-8-9-15-29(28)35-32)21-25-12-6-7-13-26(25)23-36-18-10-5-11-19-36/h6-9,12-17,22,30H,3-5,10-11,18-21,23H2,1-2H3,(H,34,35).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide?
N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 562.76 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-N-butyl-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 22393948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).