[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C21H21ClF3NO4S — CID 2550567

IUPAC[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H21ClF3NO4S/c22-18-10-9-15(13-19(18)31(28,29)26-11-5-1-2-6-12-26)20(27)30-14-16-7-3-4-8-17(16)21(23,24)25/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyZEJXBVVFPUCDPX-UHFFFAOYSA-N
MW475.92 g/mol
LogP5.28
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2550567) has the molecular formula C21H21ClF3NO4S and a molecular weight of 475.92 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2550567
Molecular FormulaC21H21ClF3NO4S
Molecular Weight475.92 g/mol
Exact Mass475.08
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H21ClF3NO4S/c22-18-10-9-15(13-19(18)31(28,29)26-11-5-1-2-6-12-26)20(27)30-14-16-7-3-4-8-17(16)21(23,24)25/h3-4,7-10,13H,1-2,5-6,11-12,14H2
InChIKeyZEJXBVVFPUCDPX-UHFFFAOYSA-N
XLogP5.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.92
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23849342
(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514204
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 8868013
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2550567) is [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is O=C(OCc1ccccc1C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is ZEJXBVVFPUCDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4S/c22-18-10-9-15(13-19(18)31(28,29)26-11-5-1-2-6-12-26)20(27)30-14-16-7-3-4-8-17(16)21(23,24)25/h3-4,7-10,13H,1-2,5-6,11-12,14H2.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 475.92 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2550567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).