methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate

C13H18N2O5S — CID 63360186

IUPACmethyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCCOC2)c(N)c1
InChIInChI=1S/C13H18N2O5S/c1-19-13(16)9-4-5-12(11(14)7-9)21(17,18)15-10-3-2-6-20-8-10/h4-5,7,10,15H,2-3,6,8,14H2,1H3
InChIKeyNCMWCCHHKDCVQQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.51
Rot. Bonds4

About methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate

methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate (PubChem CID 63360186) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate
PubChem CID63360186
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCCOC2)c(N)c1
InChIInChI=1S/C13H18N2O5S/c1-19-13(16)9-4-5-12(11(14)7-9)21(17,18)15-10-3-2-6-20-8-10/h4-5,7,10,15H,2-3,6,8,14H2,1H3
InChIKeyNCMWCCHHKDCVQQ-UHFFFAOYSA-N
XLogP0.51
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360464
methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate
CID 95173847
3-amino-4-(cyclobutylsulfamoyl)benzoic acid
CID 81471279
3-amino-4-(cyclobutylsulfamoyl)benzamide
CID 81471203
3-amino-4-(cyclopropylsulfamoyl)benzoic acid
CID 81471410
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
6-amino-2,3-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360421
3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 81466551
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 63361664

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate?
The IUPAC name of methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate (CID 63360186) is methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate is COC(=O)c1ccc(S(=O)(=O)NC2CCCOC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate?
The InChIKey is NCMWCCHHKDCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-19-13(16)9-4-5-12(11(14)7-9)21(17,18)15-10-3-2-6-20-8-10/h4-5,7,10,15H,2-3,6,8,14H2,1H3.
What are the key properties of methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate?
methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate is sourced from PubChem (CID 63360186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).