4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide

C22H21F4N3O3S — CID 112818111

IUPAC4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F4N3O3S/c23-19-7-9-20(10-8-19)33(31,32)29-13-3-12-28(14-15-29)21(30)27-11-2-5-17-4-1-6-18(16-17)22(24,25)26/h1,4,6-10,16H,3,11-15H2,(H,27,30)
InChIKeyDWNHHSKJQLCYSI-UHFFFAOYSA-N
MW483.49 g/mol
LogP3.30
Rot. Bonds3

About 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide

4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide (PubChem CID 112818111) has the molecular formula C22H21F4N3O3S and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
PubChem CID112818111
Molecular FormulaC22H21F4N3O3S
Molecular Weight483.49 g/mol
Exact Mass483.12
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F4N3O3S/c23-19-7-9-20(10-8-19)33(31,32)29-13-3-12-28(14-15-29)21(30)27-11-2-5-17-4-1-6-18(16-17)22(24,25)26/h1,4,6-10,16H,3,11-15H2,(H,27,30)
InChIKeyDWNHHSKJQLCYSI-UHFFFAOYSA-N
XLogP3.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 33253838
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818106
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
CID 112818121
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide (CID 112818111) is 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
The InChIKey is DWNHHSKJQLCYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3S/c23-19-7-9-20(10-8-19)33(31,32)29-13-3-12-28(14-15-29)21(30)27-11-2-5-17-4-1-6-18(16-17)22(24,25)26/h1,4,6-10,16H,3,11-15H2,(H,27,30).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112818111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).