2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid

C12H16N2O7S — CID 58572121

IUPAC2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid
SMILESCOC(=O)c1cc(NC(=O)NCCS(=O)(=O)O)ccc1OC
InChIInChI=1S/C12H16N2O7S/c1-20-10-4-3-8(7-9(10)11(15)21-2)14-12(16)13-5-6-22(17,18)19/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16)(H,17,18,19)
InChIKeyLAEANLBLDSQDLX-UHFFFAOYSA-N
MW332.33 g/mol
LogP0.49
Rot. Bonds6

About 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid

2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid (PubChem CID 58572121) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid
PubChem CID58572121
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid
SMILESCOC(=O)c1cc(NC(=O)NCCS(=O)(=O)O)ccc1OC
InChIInChI=1S/C12H16N2O7S/c1-20-10-4-3-8(7-9(10)11(15)21-2)14-12(16)13-5-6-22(17,18)19/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16)(H,17,18,19)
InChIKeyLAEANLBLDSQDLX-UHFFFAOYSA-N
XLogP0.49
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
N-[2-methoxy-5-[2-(methylsulfamoyl)ethylcarbamoylamino]phenyl]propanamide
CID 118760768
5-[2-(4,6-dimethylpyrimidin-2-yl)ethylcarbamoylamino]-2-methoxy-N,N-dimethylbenzamide
CID 72871754
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
2-methoxy-N,N-dimethyl-5-(methylcarbamoylamino)benzamide
CID 74241829
1-(3-chloro-4-methoxyphenyl)-3-[2-[methyl(methylsulfonyl)amino]ethyl]urea
CID 118768412
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
1-(3-bromo-4-methylphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108989692
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-methylphenyl)urea
CID 60544439
1-(3,4-dimethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217284

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid?
The IUPAC name of 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid (CID 58572121) is 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid is COC(=O)c1cc(NC(=O)NCCS(=O)(=O)O)ccc1OC.
What is the InChIKey of 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid?
The InChIKey is LAEANLBLDSQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-20-10-4-3-8(7-9(10)11(15)21-2)14-12(16)13-5-6-22(17,18)19/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16)(H,17,18,19).
What are the key properties of 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid?
2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid has a molecular weight of 332.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methoxycarbonylphenyl)carbamoylamino]ethanesulfonic acid is sourced from PubChem (CID 58572121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).