[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C25H22N2O5S — CID 30292306

IUPAC[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C25H22N2O5S/c1-31-23-13-10-19(14-24(23)33(29,30)27-21-11-12-21)25(28)32-16-17-6-8-18(9-7-17)22-5-3-2-4-20(22)15-26/h2-10,13-14,21,27H,11-12,16H2,1H3
InChIKeyJDRAXDMLLZJENF-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.03
Rot. Bonds8

About [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 30292306) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID30292306
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C25H22N2O5S/c1-31-23-13-10-19(14-24(23)33(29,30)27-21-11-12-21)25(28)32-16-17-6-8-18(9-7-17)22-5-3-2-4-20(22)15-26/h2-10,13-14,21,27H,11-12,16H2,1H3
InChIKeyJDRAXDMLLZJENF-UHFFFAOYSA-N
XLogP4.03
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
(2-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991073
2-(4-cyanophenoxy)ethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702853
(3-methylquinoxalin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 46819279
1,3-benzoxazol-2-ylmethyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700583
2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
N-cyclopropyl-2-methoxy-5-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 55377531
(2-chloro-6-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991085
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 30292306) is [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is JDRAXDMLLZJENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-31-23-13-10-19(14-24(23)33(29,30)27-21-11-12-21)25(28)32-16-17-6-8-18(9-7-17)22-5-3-2-4-20(22)15-26/h2-10,13-14,21,27H,11-12,16H2,1H3.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 462.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 30292306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).