N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide

C28H39F3N4O5S3 — CID 166823184

IUPACN-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(CCC(CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H39F3N4O5S3/c1-2-3-7-15-33-27(36)21-12-16-35(17-13-21)18-14-22(20-41-23-8-5-4-6-9-23)34-25-11-10-24(43(32,39)40)19-26(25)42(37,38)28(29,30)31/h4-6,8-11,19,21-22,34H,2-3,7,12-18,20H2,1H3,(H,33,36)(H2,32,39,40)
InChIKeyLHTYDPOFKXVSKE-UHFFFAOYSA-N
MW664.84 g/mol
LogP4.61
Rot. Bonds15

About N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide

N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide (PubChem CID 166823184) has the molecular formula C28H39F3N4O5S3 and a molecular weight of 664.84 g/mol. Its IUPAC name is N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
PubChem CID166823184
Molecular FormulaC28H39F3N4O5S3
Molecular Weight664.84 g/mol
Exact Mass664.20
IUPAC NameN-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(CCC(CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H39F3N4O5S3/c1-2-3-7-15-33-27(36)21-12-16-35(17-13-21)18-14-22(20-41-23-8-5-4-6-9-23)34-25-11-10-24(43(32,39)40)19-26(25)42(37,38)28(29,30)31/h4-6,8-11,19,21-22,34H,2-3,7,12-18,20H2,1H3,(H,33,36)(H2,32,39,40)
InChIKeyLHTYDPOFKXVSKE-UHFFFAOYSA-N
XLogP4.61
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.84
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide?
The IUPAC name of N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide (CID 166823184) is N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide?
The canonical SMILES for N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide is CCCCCNC(=O)C1CCN(CCC(CSc2ccccc2)Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide?
The InChIKey is LHTYDPOFKXVSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O5S3/c1-2-3-7-15-33-27(36)21-12-16-35(17-13-21)18-14-22(20-41-23-8-5-4-6-9-23)34-25-11-10-24(43(32,39)40)19-26(25)42(37,38)28(29,30)31/h4-6,8-11,19,21-22,34H,2-3,7,12-18,20H2,1H3,(H,33,36)(H2,32,39,40).
What are the key properties of N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide?
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide has a molecular weight of 664.84 g/mol, XLogP of 4.61, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 166823184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).