2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide

C29H34FN3O3S — CID 1064347

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H34FN3O3S/c1-21(2)20-31-29(34)27-19-25(32-37(35,36)26-11-8-24(30)9-12-26)10-13-28(27)33-16-14-23(15-17-33)18-22-6-4-3-5-7-22/h3-13,19,21,23,32H,14-18,20H2,1-2H3,(H,31,34)
InChIKeyVPQVPDCRCMNHDA-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.47
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide (PubChem CID 1064347) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
PubChem CID1064347
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H34FN3O3S/c1-21(2)20-31-29(34)27-19-25(32-37(35,36)26-11-8-24(30)9-12-26)10-13-28(27)33-16-14-23(15-17-33)18-22-6-4-3-5-7-22/h3-13,19,21,23,32H,14-18,20H2,1-2H3,(H,31,34)
InChIKeyVPQVPDCRCMNHDA-UHFFFAOYSA-N
XLogP5.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
CID 42751667
5-amino-2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 3627197
2-(4-benzylpiperidin-1-yl)-5-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 42751698
2-(4-benzylpiperidin-1-yl)-5-[(2-methoxyacetyl)amino]-N-(2-methylpropyl)benzamide
CID 1063121
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
CID 42762451
2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751508
5-[(4-methoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1064358
2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054962
4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679047
2-(4-benzylpiperidin-1-yl)-5-[(3-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 5032503
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide (CID 1064347) is 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is VPQVPDCRCMNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-21(2)20-31-29(34)27-19-25(32-37(35,36)26-11-8-24(30)9-12-26)10-13-28(27)33-16-14-23(15-17-33)18-22-6-4-3-5-7-22/h3-13,19,21,23,32H,14-18,20H2,1-2H3,(H,31,34).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 523.67 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 1064347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).