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

C27H29ClN2O5S — CID 68548316

IUPAC2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C)C(=O)O
InChIInChI=1S/C27H29ClN2O5S/c1-6-23(27(32)33)29-26(31)25-17(4)10-20(11-18(25)5)19-8-7-9-21(14-19)30-36(34,35)24-13-15(2)22(28)12-16(24)3/h7-14,23,30H,6H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyFEUCOTSJPKNLAL-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.63
Rot. Bonds8

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

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid (PubChem CID 68548316) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
PubChem CID68548316
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C)C(=O)O
InChIInChI=1S/C27H29ClN2O5S/c1-6-23(27(32)33)29-26(31)25-17(4)10-20(11-18(25)5)19-8-7-9-21(14-19)30-36(34,35)24-13-15(2)22(28)12-16(24)3/h7-14,23,30H,6H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyFEUCOTSJPKNLAL-UHFFFAOYSA-N
XLogP5.63
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid (CID 68548316) is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid is CCC(NC(=O)c1c(C)cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C)C(=O)O.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid?
The InChIKey is FEUCOTSJPKNLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-6-23(27(32)33)29-26(31)25-17(4)10-20(11-18(25)5)19-8-7-9-21(14-19)30-36(34,35)24-13-15(2)22(28)12-16(24)3/h7-14,23,30H,6H2,1-5H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid?
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid has a molecular weight of 529.06 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 68548316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).