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

C17H18N2O8S — CID 45307853

IUPAC2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NS(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1OC
InChIInChI=1S/C17H18N2O8S/c1-25-12-8-11(17(21)22)13(15(27-3)14(12)26-2)19-28(23,24)10-6-4-9(5-7-10)16(18)20/h4-8,19H,1-3H3,(H2,18,20)(H,21,22)
InChIKeyNEMQTQRTERQOJB-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.31
Rot. Bonds8

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

2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid (PubChem CID 45307853) has the molecular formula C17H18N2O8S and a molecular weight of 410.40 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
PubChem CID45307853
Molecular FormulaC17H18N2O8S
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Name2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NS(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1OC
InChIInChI=1S/C17H18N2O8S/c1-25-12-8-11(17(21)22)13(15(27-3)14(12)26-2)19-28(23,24)10-6-4-9(5-7-10)16(18)20/h4-8,19H,1-3H3,(H2,18,20)(H,21,22)
InChIKeyNEMQTQRTERQOJB-UHFFFAOYSA-N
XLogP1.31
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
3,4,5-trimethoxy-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 17426161
2-(carbamothioylamino)-3,4,5-trimethoxybenzoic acid
CID 169356258
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 35532742
methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
CID 55362483
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
CID 11250505
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]-3,4,5-trimethoxybenzoate
CID 2799262
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 2961091
2-[(4-carbamoylphenyl)sulfonylamino]-N-(2-methoxyphenyl)benzamide
CID 18100692

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid (CID 45307853) is 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(NS(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1OC.
What is the InChIKey of 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
The InChIKey is NEMQTQRTERQOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S/c1-25-12-8-11(17(21)22)13(15(27-3)14(12)26-2)19-28(23,24)10-6-4-9(5-7-10)16(18)20/h4-8,19H,1-3H3,(H2,18,20)(H,21,22).
What are the key properties of 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid?
2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid has a molecular weight of 410.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 45307853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).