4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide

C25H27F3N6O4S — CID 66686264

IUPAC4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O4S/c26-25(27,28)22-21(17-34(31-22)19-7-3-1-4-8-19)23(35)29-13-14-30-24(36)33-15-11-18(12-16-33)32-39(37,38)20-9-5-2-6-10-20/h1-10,17-18,32H,11-16H2,(H,29,35)(H,30,36)
InChIKeyVWEPBDHPMYHOBD-UHFFFAOYSA-N
MW564.59 g/mol
LogP2.77
Rot. Bonds8

About 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide

4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide (PubChem CID 66686264) has the molecular formula C25H27F3N6O4S and a molecular weight of 564.59 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
PubChem CID66686264
Molecular FormulaC25H27F3N6O4S
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Name4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O4S/c26-25(27,28)22-21(17-34(31-22)19-7-3-1-4-8-19)23(35)29-13-14-30-24(36)33-15-11-18(12-16-33)32-39(37,38)20-9-5-2-6-10-20/h1-10,17-18,32H,11-16H2,(H,29,35)(H,30,36)
InChIKeyVWEPBDHPMYHOBD-UHFFFAOYSA-N
XLogP2.77
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579168
7-(1-Cyclopropylpyrazol-4-yl)-2-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
CID 164625313
N'1-{[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}-4-fluorobenzene-1-sulfonohydrazide
CID 2808253
N-(1-benzylpiperidin-4-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 45869043
N-(benzenesulfonyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 166626972
US10138229, Example 11
CID 73052587
N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 2392992
(4-phenylpiperazino)[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
CID 3663076
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9326991
(1-Phenylpyrazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 17509936
1-(4-fluorophenyl)sulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 17517172
[4-[(2-Fluorophenyl)sulfonyl]-1-piperazinyl](5-methyl-1-phenyl-1H-pyrazol-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide (CID 66686264) is 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide is O=C(NCCNC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
The InChIKey is VWEPBDHPMYHOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4S/c26-25(27,28)22-21(17-34(31-22)19-7-3-1-4-8-19)23(35)29-13-14-30-24(36)33-15-11-18(12-16-33)32-39(37,38)20-9-5-2-6-10-20/h1-10,17-18,32H,11-16H2,(H,29,35)(H,30,36).
What are the key properties of 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide?
4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 66686264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).