methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate

C14H19NO5S — CID 95173847

IUPACmethyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N[C@H]2CCCOC2)c1C
InChIInChI=1S/C14H19NO5S/c1-10-12(14(16)19-2)6-3-7-13(10)21(17,18)15-11-5-4-8-20-9-11/h3,6-7,11,15H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyBPKGBWGPKMRMOJ-NSHDSACASA-N
MW313.38 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate

methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate (PubChem CID 95173847) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate
PubChem CID95173847
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N[C@H]2CCCOC2)c1C
InChIInChI=1S/C14H19NO5S/c1-10-12(14(16)19-2)6-3-7-13(10)21(17,18)15-11-5-4-8-20-9-11/h3,6-7,11,15H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyBPKGBWGPKMRMOJ-NSHDSACASA-N
XLogP1.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
CID 4800529
Ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 4884085
Ethyl 4-(3-methylbutylsulfamoyl)benzoate
CID 8467848
Methyl 3-(morpholinosulfonyl)benzoate
CID 779656
Ethyl 3-(4-morpholinylsulfonyl)benzoate
CID 793747
Methyl 4-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoyloxymethyl]benzoate
CID 9114006
Methyl 2-[(16-oxo-oxacyclohexadec-5-yl)sulfamoyl]benzoate
CID 25023326
Methyl 2-[(2-methyl-16-oxo-oxacyclohexadec-5-yl)sulfamoyl]benzoate
CID 25023446
(2-Amino-2-oxoethyl) 3-(methylsulfamoyl)benzoate
CID 2391496
5-[(2-Methoxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 2119876
Methyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)sulfamoyl]benzoate
CID 3772983
Methyl 2-[(4-oxo-4-phenylbutyl)sulfamoyl]benzoate
CID 10361218

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate (CID 95173847) is methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N[C@H]2CCCOC2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate?
The InChIKey is BPKGBWGPKMRMOJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-12(14(16)19-2)6-3-7-13(10)21(17,18)15-11-5-4-8-20-9-11/h3,6-7,11,15H,4-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate?
methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate has a molecular weight of 313.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[(3S)-oxan-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 95173847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).