4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide

C13H15F4N3O3S — CID 52885750

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15F4N3O3S/c14-11-3-2-9(8-10(11)13(15,16)17)24(22,23)20-5-1-4-19(6-7-20)12(18)21/h2-3,8H,1,4-7H2,(H2,18,21)
InChIKeyPWOHFJSHKZUKGU-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.62
Rot. Bonds2

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide

4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 52885750) has the molecular formula C13H15F4N3O3S and a molecular weight of 369.34 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID52885750
Molecular FormulaC13H15F4N3O3S
Molecular Weight369.34 g/mol
Exact Mass369.08
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15F4N3O3S/c14-11-3-2-9(8-10(11)13(15,16)17)24(22,23)20-5-1-4-19(6-7-20)12(18)21/h2-3,8H,1,4-7H2,(H2,18,21)
InChIKeyPWOHFJSHKZUKGU-UHFFFAOYSA-N
XLogP1.62
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119959379
1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60583832
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 36928658
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975104
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
tert-butyl 4-(4-bromo-3-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 58901884
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112767876
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 46631714
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide (CID 52885750) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide is NC(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is PWOHFJSHKZUKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O3S/c14-11-3-2-9(8-10(11)13(15,16)17)24(22,23)20-5-1-4-19(6-7-20)12(18)21/h2-3,8H,1,4-7H2,(H2,18,21).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide?
4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 52885750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).