methyl 3-amino-4-(methanesulfonamido)benzoate

C9H12N2O4S — CID 163342868

IUPACmethyl 3-amino-4-(methanesulfonamido)benzoate
SMILESCOC(=O)c1ccc(NS(C)(=O)=O)c(N)c1
InChIInChI=1S/C9H12N2O4S/c1-15-9(12)6-3-4-8(7(10)5-6)11-16(2,13)14/h3-5,11H,10H2,1-2H3
InChIKeyMTLCCRWPHSHUDL-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.43
Rot. Bonds3

About methyl 3-amino-4-(methanesulfonamido)benzoate

methyl 3-amino-4-(methanesulfonamido)benzoate (PubChem CID 163342868) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 3-amino-4-(methanesulfonamido)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(methanesulfonamido)benzoate
PubChem CID163342868
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl 3-amino-4-(methanesulfonamido)benzoate
SMILESCOC(=O)c1ccc(NS(C)(=O)=O)c(N)c1
InChIInChI=1S/C9H12N2O4S/c1-15-9(12)6-3-4-8(7(10)5-6)11-16(2,13)14/h3-5,11H,10H2,1-2H3
InChIKeyMTLCCRWPHSHUDL-UHFFFAOYSA-N
XLogP0.43
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-(methanesulfonamido)benzoate
CID 91671526
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
N-(2-amino-4-propan-2-ylphenyl)methanesulfonamide
CID 165395183
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 108767152
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
CID 110480525

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(methanesulfonamido)benzoate?
The IUPAC name of methyl 3-amino-4-(methanesulfonamido)benzoate (CID 163342868) is methyl 3-amino-4-(methanesulfonamido)benzoate.
What is the SMILES notation for methyl 3-amino-4-(methanesulfonamido)benzoate?
The canonical SMILES for methyl 3-amino-4-(methanesulfonamido)benzoate is COC(=O)c1ccc(NS(C)(=O)=O)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(methanesulfonamido)benzoate?
The InChIKey is MTLCCRWPHSHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-15-9(12)6-3-4-8(7(10)5-6)11-16(2,13)14/h3-5,11H,10H2,1-2H3.
What are the key properties of methyl 3-amino-4-(methanesulfonamido)benzoate?
methyl 3-amino-4-(methanesulfonamido)benzoate has a molecular weight of 244.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(methanesulfonamido)benzoate is sourced from PubChem (CID 163342868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).