2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid

C17H18BrNO7S — CID 35532742

IUPAC2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NS(=O)(=O)c2ccc(C)cc2Br)c(OC)c1OC
InChIInChI=1S/C17H18BrNO7S/c1-9-5-6-13(11(18)7-9)27(22,23)19-14-10(17(20)21)8-12(24-2)15(25-3)16(14)26-4/h5-8,19H,1-4H3,(H,20,21)
InChIKeyIMVPZSDJMUUUSE-UHFFFAOYSA-N
MW460.30 g/mol
LogP3.28
Rot. Bonds7

About 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid

2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid (PubChem CID 35532742) has the molecular formula C17H18BrNO7S and a molecular weight of 460.30 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
PubChem CID35532742
Molecular FormulaC17H18BrNO7S
Molecular Weight460.30 g/mol
Exact Mass459.00
IUPAC Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NS(=O)(=O)c2ccc(C)cc2Br)c(OC)c1OC
InChIInChI=1S/C17H18BrNO7S/c1-9-5-6-13(11(18)7-9)27(22,23)19-14-10(17(20)21)8-12(24-2)15(25-3)16(14)26-4/h5-8,19H,1-4H3,(H,20,21)
InChIKeyIMVPZSDJMUUUSE-UHFFFAOYSA-N
XLogP3.28
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 45307853
2-bromo-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 35506490
N-(4-amino-3-methoxyphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 43605023
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
2-[(2-bromo-4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 63654276
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
CID 169356258
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
N-(2-bromo-4-methylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773975

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid (CID 35532742) is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(NS(=O)(=O)c2ccc(C)cc2Br)c(OC)c1OC.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The InChIKey is IMVPZSDJMUUUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO7S/c1-9-5-6-13(11(18)7-9)27(22,23)19-14-10(17(20)21)8-12(24-2)15(25-3)16(14)26-4/h5-8,19H,1-4H3,(H,20,21).
What are the key properties of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid has a molecular weight of 460.30 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 35532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).