N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide

C34H32N6O2S — CID 10312197

IUPACN-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2nc(-c3ccc(CN4CCC(c5nc6ccccc6[nH]5)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C34H32N6O2S/c1-43(41,42)39-27-15-16-30-31(21-27)36-32(24-7-3-2-4-8-24)33(35-30)25-13-11-23(12-14-25)22-40-19-17-26(18-20-40)34-37-28-9-5-6-10-29(28)38-34/h2-16,21,26,39H,17-20,22H2,1H3,(H,37,38)
InChIKeyTVTOQMALTDSXIC-UHFFFAOYSA-N
MW588.74 g/mol
LogP6.59
Rot. Bonds7

About N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide

N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide (PubChem CID 10312197) has the molecular formula C34H32N6O2S and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide
PubChem CID10312197
Molecular FormulaC34H32N6O2S
Molecular Weight588.74 g/mol
Exact Mass588.23
IUPAC NameN-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2nc(-c3ccc(CN4CCC(c5nc6ccccc6[nH]5)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C34H32N6O2S/c1-43(41,42)39-27-15-16-30-31(21-27)36-32(24-7-3-2-4-8-24)33(35-30)25-13-11-23(12-14-25)22-40-19-17-26(18-20-40)34-37-28-9-5-6-10-29(28)38-34/h2-16,21,26,39H,17-20,22H2,1H3,(H,37,38)
InChIKeyTVTOQMALTDSXIC-UHFFFAOYSA-N
XLogP6.59
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide?
The IUPAC name of N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide (CID 10312197) is N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2nc(-c3ccc(CN4CCC(c5nc6ccccc6[nH]5)CC4)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide?
The InChIKey is TVTOQMALTDSXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2S/c1-43(41,42)39-27-15-16-30-31(21-27)36-32(24-7-3-2-4-8-24)33(35-30)25-13-11-23(12-14-25)22-40-19-17-26(18-20-40)34-37-28-9-5-6-10-29(28)38-34/h2-16,21,26,39H,17-20,22H2,1H3,(H,37,38).
What are the key properties of N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide?
N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide has a molecular weight of 588.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide is sourced from PubChem (CID 10312197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).