2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid

C27H28N2O4S — CID 18376238

IUPAC2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-2-3-5-21-8-10-23(11-9-21)19-29(20-25-7-4-6-24(16-25)17-27(30)31)34(32,33)26-14-12-22(18-28)13-15-26/h4,6-16H,2-3,5,17,19-20H2,1H3,(H,30,31)
InChIKeyRCGAKYZEAFJKIJ-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.92
Rot. Bonds11

About 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid

2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid (PubChem CID 18376238) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid
PubChem CID18376238
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H28N2O4S/c1-2-3-5-21-8-10-23(11-9-21)19-29(20-25-7-4-6-24(16-25)17-27(30)31)34(32,33)26-14-12-22(18-28)13-15-26/h4,6-16H,2-3,5,17,19-20H2,1H3,(H,30,31)
InChIKeyRCGAKYZEAFJKIJ-UHFFFAOYSA-N
XLogP4.92
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
CID 22246825
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
2-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetic acid
CID 113224421
2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
CID 22246796
methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
CID 54262180
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid
CID 141074450
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid (CID 18376238) is 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid is CCCCc1ccc(CN(Cc2cccc(CC(=O)O)c2)S(=O)(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid?
The InChIKey is RCGAKYZEAFJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-2-3-5-21-8-10-23(11-9-21)19-29(20-25-7-4-6-24(16-25)17-27(30)31)34(32,33)26-14-12-22(18-28)13-15-26/h4,6-16H,2-3,5,17,19-20H2,1H3,(H,30,31).
What are the key properties of 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid?
2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid has a molecular weight of 476.60 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 18376238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).