(2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C29H23ClF4N2O4S — CID 46371095

IUPAC(2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESO=C(OCc1ccccc1F)c1ccc(NCCc2ccc(Cl)cc2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H23ClF4N2O4S/c30-23-11-8-19(9-12-23)14-15-35-26-13-10-20(28(37)40-18-21-4-1-2-7-25(21)31)16-27(26)41(38,39)36-24-6-3-5-22(17-24)29(32,33)34/h1-13,16-17,35-36H,14-15,18H2
InChIKeyJSEGULZTYITUHL-UHFFFAOYSA-N
MW607.03 g/mol
LogP7.31
Rot. Bonds10

About (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

(2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 46371095) has the molecular formula C29H23ClF4N2O4S and a molecular weight of 607.03 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID46371095
Molecular FormulaC29H23ClF4N2O4S
Molecular Weight607.03 g/mol
Exact Mass606.10
IUPAC Name(2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESO=C(OCc1ccccc1F)c1ccc(NCCc2ccc(Cl)cc2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H23ClF4N2O4S/c30-23-11-8-19(9-12-23)14-15-35-26-13-10-20(28(37)40-18-21-4-1-2-7-25(21)31)16-27(26)41(38,39)36-24-6-3-5-22(17-24)29(32,33)34/h1-13,16-17,35-36H,14-15,18H2
InChIKeyJSEGULZTYITUHL-UHFFFAOYSA-N
XLogP7.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.03
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-4-[(2-methoxyphenyl)methylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 6616643
2-fluoro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5088355
(2-fluorophenyl)methyl 4-(2-aminoethyl)benzoate
CID 63933039
4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
CID 174539218
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
(2,3-difluorophenyl)methyl 4-(phenylsulfamoyl)benzoate
CID 18267958
(4-carbamoylphenyl)methyl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43039119
3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanoate
CID 9235026
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
2,3-dichloro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2107587
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 46371095) is (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is O=C(OCc1ccccc1F)c1ccc(NCCc2ccc(Cl)cc2)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is JSEGULZTYITUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF4N2O4S/c30-23-11-8-19(9-12-23)14-15-35-26-13-10-20(28(37)40-18-21-4-1-2-7-25(21)31)16-27(26)41(38,39)36-24-6-3-5-22(17-24)29(32,33)34/h1-13,16-17,35-36H,14-15,18H2.
What are the key properties of (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
(2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 607.03 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-[2-(4-chlorophenyl)ethylamino]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 46371095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).