2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid

C17H18ClNO6S — CID 2809004

IUPAC2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C17H18ClNO6S/c1-9-6-16(10(2)5-12(9)18)26(22,23)19-13-8-15(25-4)14(24-3)7-11(13)17(20)21/h5-8,19H,1-4H3,(H,20,21)
InChIKeyBFMSZQSYYHBMHR-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.47
Rot. Bonds6

About 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid

2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid (PubChem CID 2809004) has the molecular formula C17H18ClNO6S and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
PubChem CID2809004
Molecular FormulaC17H18ClNO6S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C17H18ClNO6S/c1-9-6-16(10(2)5-12(9)18)26(22,23)19-13-8-15(25-4)14(24-3)7-11(13)17(20)21/h5-8,19H,1-4H3,(H,20,21)
InChIKeyBFMSZQSYYHBMHR-UHFFFAOYSA-N
XLogP3.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid (CID 2809004) is 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid is COc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The InChIKey is BFMSZQSYYHBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO6S/c1-9-6-16(10(2)5-12(9)18)26(22,23)19-13-8-15(25-4)14(24-3)7-11(13)17(20)21/h5-8,19H,1-4H3,(H,20,21).
What are the key properties of 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid has a molecular weight of 399.85 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 2809004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).