4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C17H20F3N5O3S — CID 91629444

IUPAC4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C17H20F3N5O3S/c1-23-12-15(11-21-23)29(27,28)25-8-2-7-24(9-10-25)16(26)22-14-5-3-13(4-6-14)17(18,19)20/h3-6,11-12H,2,7-10H2,1H3,(H,22,26)
InChIKeyCTULKXQPLCFEFM-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.37
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 91629444) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID91629444
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Name4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C17H20F3N5O3S/c1-23-12-15(11-21-23)29(27,28)25-8-2-7-24(9-10-25)16(26)22-14-5-3-13(4-6-14)17(18,19)20/h3-6,11-12H,2,7-10H2,1H3,(H,22,26)
InChIKeyCTULKXQPLCFEFM-UHFFFAOYSA-N
XLogP2.37
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
3-(methanesulfonamido)-N-[2-(pyrazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 47039313
1-[3-(4-Methylpyrazol-1-yl)propyl]-3-[2-(phenylsulfamoyl)ethyl]urea
CID 47090322
1-(1-Pyrazol-1-ylpropan-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 53518822
N-p-(trifluoromethyl)phenyl-4-[2-(1-pyrazolyl)ethyl]-1,4-diazepane-1-carboxamide
CID 71790549
2-(4-(1-methyl-1H-pyrazole-4-sulfonamido)phenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71806901
1-ethyl-N-(4-ethylphenyl)-1H-pyrazole-4-sulfonamide
CID 6469112
4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-N-phenethyl-1,4-diazepane-1-carboxamide
CID 91629440
N-(2-chlorophenyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane-1-carboxamide
CID 91629441
4-(2-(1H-pyrazol-1-yl)ethyl)-N-(4-(trifluoromethyl)phenyl)-1,4-diazepane-1-carboxamide hydrochloride
CID 71790548
(3S)-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 132323418
1-(1-Ethylpyrazol-4-yl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 6470699

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 91629444) is 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is Cn1cc(S(=O)(=O)N2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CTULKXQPLCFEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c1-23-12-15(11-21-23)29(27,28)25-8-2-7-24(9-10-25)16(26)22-14-5-3-13(4-6-14)17(18,19)20/h3-6,11-12H,2,7-10H2,1H3,(H,22,26).
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91629444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).