N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide

C21H21F6N3O3S — CID 87626805

IUPACN-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NS(=O)(=O)NCc1ccc(N2CCCCC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O3S/c22-20(23,24)16-10-15(11-17(12-16)21(25,26)27)19(31)29-34(32,33)28-13-14-4-6-18(7-5-14)30-8-2-1-3-9-30/h4-7,10-12,28H,1-3,8-9,13H2,(H,29,31)
InChIKeyUFJWNSZEBLYUAL-UHFFFAOYSA-N
MW509.47 g/mol
LogP4.48
Rot. Bonds6

About N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide

N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87626805) has the molecular formula C21H21F6N3O3S and a molecular weight of 509.47 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID87626805
Molecular FormulaC21H21F6N3O3S
Molecular Weight509.47 g/mol
Exact Mass509.12
IUPAC NameN-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NS(=O)(=O)NCc1ccc(N2CCCCC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O3S/c22-20(23,24)16-10-15(11-17(12-16)21(25,26)27)19(31)29-34(32,33)28-13-14-4-6-18(7-5-14)30-8-2-1-3-9-30/h4-7,10-12,28H,1-3,8-9,13H2,(H,29,31)
InChIKeyUFJWNSZEBLYUAL-UHFFFAOYSA-N
XLogP4.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide (CID 87626805) is N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NS(=O)(=O)NCc1ccc(N2CCCCC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UFJWNSZEBLYUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O3S/c22-20(23,24)16-10-15(11-17(12-16)21(25,26)27)19(31)29-34(32,33)28-13-14-4-6-18(7-5-14)30-8-2-1-3-9-30/h4-7,10-12,28H,1-3,8-9,13H2,(H,29,31).
What are the key properties of N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 509.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylphenyl)methylsulfamoyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87626805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).