4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid

C23H22ClNO4S — CID 59174218

IUPAC4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C23H22ClNO4S/c1-13-11-21(14(2)10-20(13)24)30(28,29)25-19-7-5-6-17(12-19)18-8-15(3)22(23(26)27)16(4)9-18/h5-12,25H,1-4H3,(H,26,27)
InChIKeyFDHOCLCGLPIXGX-UHFFFAOYSA-N
MW443.95 g/mol
LogP5.74
Rot. Bonds5

About 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid

4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid (PubChem CID 59174218) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
PubChem CID59174218
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C23H22ClNO4S/c1-13-11-21(14(2)10-20(13)24)30(28,29)25-19-7-5-6-17(12-19)18-8-15(3)22(23(26)27)16(4)9-18/h5-12,25H,1-4H3,(H,26,27)
InChIKeyFDHOCLCGLPIXGX-UHFFFAOYSA-N
XLogP5.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
CID 68547399
ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
CID 59174234
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
CID 59174237
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 68545881
ethyl 4-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]oxane-4-carboxylate
CID 59174244
methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
CID 71515109
4-chloro-N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 17377299
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
4-chloro-2,5-dimethyl-N-[3-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 171822694

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid (CID 59174218) is 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid is Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)O)c(C)c3)c2)c(C)cc1Cl.
What is the InChIKey of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid?
The InChIKey is FDHOCLCGLPIXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-13-11-21(14(2)10-20(13)24)30(28,29)25-19-7-5-6-17(12-19)18-8-15(3)22(23(26)27)16(4)9-18/h5-12,25H,1-4H3,(H,26,27).
What are the key properties of 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid?
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid has a molecular weight of 443.95 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 59174218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).