[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate

C9H12N2O6S2 — CID 175228236

IUPAC[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate
SMILESCS(=O)(=O)C(N)OC(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C9H12N2O6S2/c1-18(13,14)9(10)17-8(12)6-4-2-3-5-7(6)19(11,15)16/h2-5,9H,10H2,1H3,(H2,11,15,16)
InChIKeyHGJUCYPQLMQRNU-UHFFFAOYSA-N
MW308.34 g/mol
LogP-1.22
Rot. Bonds4

About [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate

[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate (PubChem CID 175228236) has the molecular formula C9H12N2O6S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate.

Molecular Properties

Compound Name[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate
PubChem CID175228236
Molecular FormulaC9H12N2O6S2
Molecular Weight308.34 g/mol
Exact Mass308.01
IUPAC Name[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate
SMILESCS(=O)(=O)C(N)OC(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C9H12N2O6S2/c1-18(13,14)9(10)17-8(12)6-4-2-3-5-7(6)19(11,15)16/h2-5,9H,10H2,1H3,(H2,11,15,16)
InChIKeyHGJUCYPQLMQRNU-UHFFFAOYSA-N
XLogP-1.22
TPSA146.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

decyl 2-sulfamoylbenzoate
CID 139665617
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
fluoro 2-methylsulfonylbenzoate
CID 118224514
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
CID 18083137
N-butan-2-yl-N-methyl-2-sulfamoylbenzamide
CID 43273244
(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate
CID 88715719
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
(1-amino-2-phenylpropyl) 2-hydroxybenzoate
CID 175312215
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
N-(3-methoxypropyl)-2-sulfamoylbenzamide
CID 43164716

Frequently Asked Questions

What is the IUPAC name of [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate?
The IUPAC name of [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate (CID 175228236) is [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate.
What is the SMILES notation for [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate?
The canonical SMILES for [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate is CS(=O)(=O)C(N)OC(=O)c1ccccc1S(N)(=O)=O.
What is the InChIKey of [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate?
The InChIKey is HGJUCYPQLMQRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S2/c1-18(13,14)9(10)17-8(12)6-4-2-3-5-7(6)19(11,15)16/h2-5,9H,10H2,1H3,(H2,11,15,16).
What are the key properties of [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate?
[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate has a molecular weight of 308.34 g/mol, XLogP of -1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate is sourced from PubChem (CID 175228236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).