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

C20H21F4N3O3S — CID 33253838

IUPAC4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F4N3O3S/c21-17-5-7-18(8-6-17)31(29,30)27-10-2-9-26(11-12-27)19(28)25-14-15-3-1-4-16(13-15)20(22,23)24/h1,3-8,13H,2,9-12,14H2,(H,25,28)
InChIKeyZOUDPFMFWNAIPP-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.45
Rot. Bonds4

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

4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 33253838) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID33253838
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC Name4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F4N3O3S/c21-17-5-7-18(8-6-17)31(29,30)27-10-2-9-26(11-12-27)19(28)25-14-15-3-1-4-16(13-15)20(22,23)24/h1,3-8,13H,2,9-12,14H2,(H,25,28)
InChIKeyZOUDPFMFWNAIPP-UHFFFAOYSA-N
XLogP3.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818111
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 30490743
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 55809474
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071
4-(4-fluorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 55473304
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 33253838) is 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZOUDPFMFWNAIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3S/c21-17-5-7-18(8-6-17)31(29,30)27-10-2-9-26(11-12-27)19(28)25-14-15-3-1-4-16(13-15)20(22,23)24/h1,3-8,13H,2,9-12,14H2,(H,25,28).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 3.45, 4 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-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 33253838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).