1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid

C26H25Cl2NO4S — CID 177371416

IUPAC1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2NO4S/c1-17(2)16-29(34(32,33)24-22(27)7-4-8-23(24)28)21-11-9-18(10-12-21)19-5-3-6-20(15-19)26(13-14-26)25(30)31/h3-12,15,17H,13-14,16H2,1-2H3,(H,30,31)
InChIKeyVDSIZKJMFWJYEQ-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.63
Rot. Bonds8

About 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 177371416) has the molecular formula C26H25Cl2NO4S and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID177371416
Molecular FormulaC26H25Cl2NO4S
Molecular Weight518.46 g/mol
Exact Mass517.09
IUPAC Name1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2NO4S/c1-17(2)16-29(34(32,33)24-22(27)7-4-8-23(24)28)21-11-9-18(10-12-21)19-5-3-6-20(15-19)26(13-14-26)25(30)31/h3-12,15,17H,13-14,16H2,1-2H3,(H,30,31)
InChIKeyVDSIZKJMFWJYEQ-UHFFFAOYSA-N
XLogP6.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[4-[(3-Chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]phenyl]-3-methylphenyl]cyclopropane-1-carboxylic acid
CID 127053243
2-[4-[(2,5-Dichlorophenyl)sulfonyl-ethylamino]phenyl]acetic acid
CID 164611385
4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
CID 177371407
3-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
CID 177371408
2-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
CID 177371413
2-[3-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
CID 177371414
1-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 177371415
3-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
CID 177371417
3-[4-[Cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid
CID 177371424
4-[3-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]butanoic acid
CID 69767048
Ethyl 2-(4-{N-[(2-chlorophenyl)methyl]4-tert-butylbenzenesulfonamido}phenyl)acetate
CID 5095935
Ethyl 2-(4-{N-[(4-chlorophenyl)methyl]4-tert-butylbenzenesulfonamido}phenyl)acetate
CID 20967366

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 177371416) is 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VDSIZKJMFWJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4S/c1-17(2)16-29(34(32,33)24-22(27)7-4-8-23(24)28)21-11-9-18(10-12-21)19-5-3-6-20(15-19)26(13-14-26)25(30)31/h3-12,15,17H,13-14,16H2,1-2H3,(H,30,31).
What are the key properties of 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 518.46 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 177371416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).