methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate

C14H20N2O4S — CID 102931206

IUPACmethyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N(C)CC1CCC1
InChIInChI=1S/C14H20N2O4S/c1-16(9-10-4-3-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyFVHLFIZOSHIUFR-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.48
Rot. Bonds5

About methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate

methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate (PubChem CID 102931206) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
PubChem CID102931206
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N(C)CC1CCC1
InChIInChI=1S/C14H20N2O4S/c1-16(9-10-4-3-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9,15H2,1-2H3
InChIKeyFVHLFIZOSHIUFR-UHFFFAOYSA-N
XLogP1.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
5-amino-N-(cyclobutylmethyl)-2-ethoxy-N-methylbenzenesulfonamide
CID 62856750
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
CID 102931695
4-amino-2-bromo-N-(cyclopentylmethyl)-N-methylbenzenesulfonamide
CID 63631384
methyl 4-amino-2-[cyclopropyl(prop-2-enyl)sulfamoyl]benzoate
CID 102931502
methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919539
4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 102931122
5-amino-N-(cyclobutylmethyl)-2,4-dimethoxy-N-methylbenzenesulfonamide
CID 102945989
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
2-amino-N-(cyclobutylmethyl)-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 62856614

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate (CID 102931206) is methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N(C)CC1CCC1.
What is the InChIKey of methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate?
The InChIKey is FVHLFIZOSHIUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16(9-10-4-3-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9,15H2,1-2H3.
What are the key properties of methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate?
methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 102931206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).