4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide

C26H29F3N6O4S — CID 66686805

IUPAC4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC(C)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29F3N6O4S/c1-18-15-33(16-19(2)35(18)40(38,39)21-11-7-4-8-12-21)25(37)31-14-13-30-24(36)22-17-34(20-9-5-3-6-10-20)32-23(22)26(27,28)29/h3-12,17-19H,13-16H2,1-2H3,(H,30,36)(H,31,37)
InChIKeyTVEOJAXENHFVKC-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.11
Rot. Bonds7

About 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 66686805) has the molecular formula C26H29F3N6O4S and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID66686805
Molecular FormulaC26H29F3N6O4S
Molecular Weight578.62 g/mol
Exact Mass578.19
IUPAC Name4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC(C)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29F3N6O4S/c1-18-15-33(16-19(2)35(18)40(38,39)21-11-7-4-8-12-21)25(37)31-14-13-30-24(36)22-17-34(20-9-5-3-6-10-20)32-23(22)26(27,28)29/h3-12,17-19H,13-16H2,1-2H3,(H,30,36)(H,31,37)
InChIKeyTVEOJAXENHFVKC-UHFFFAOYSA-N
XLogP3.11
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
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
2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049856
[4-(Benzenesulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808765
N-(1-benzylpiperidin-4-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 45869043
5-[(4-methylphenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 57392883
1-[3-(benzenesulfonamido)phenyl]-5-cyclopropyl-N-methylpyrazole-4-carboxamide
CID 164618504
N-(benzenesulfonyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 166626972
4-fluoro-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 165121967
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxopropan-2-yl]benzamide
CID 165122329
US10138229, Example 11
CID 73052587
N-methyl-2-{[1-(5-methyl-1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]sulfonyl}acetamide
CID 76148660

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide (CID 66686805) is 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide is CC1CN(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC(C)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is TVEOJAXENHFVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4S/c1-18-15-33(16-19(2)35(18)40(38,39)21-11-7-4-8-12-21)25(37)31-14-13-30-24(36)22-17-34(20-9-5-3-6-10-20)32-23(22)26(27,28)29/h3-12,17-19H,13-16H2,1-2H3,(H,30,36)(H,31,37).
What are the key properties of 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 578.62 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3,5-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 66686805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).