methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate

C12H18N2O5S — CID 107213661

IUPACmethyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H18N2O5S/c1-3-9(7-15)14-20(17,18)11-5-4-8(6-10(11)13)12(16)19-2/h4-6,9,14-15H,3,7,13H2,1-2H3/t9-/m0/s1
InChIKeyDFWQUKMAMHRDML-VIFPVBQESA-N
MW302.35 g/mol
LogP0.10
Rot. Bonds6

About methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate

methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate (PubChem CID 107213661) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
PubChem CID107213661
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H18N2O5S/c1-3-9(7-15)14-20(17,18)11-5-4-8(6-10(11)13)12(16)19-2/h4-6,9,14-15H,3,7,13H2,1-2H3/t9-/m0/s1
InChIKeyDFWQUKMAMHRDML-VIFPVBQESA-N
XLogP0.10
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
2-amino-N-[(2S)-1-hydroxybutan-2-yl]-4-methoxybenzenesulfonamide
CID 93081199
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
2-amino-4-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081228
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081166
4-amino-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 93081165
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
2-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29273537
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate (CID 107213661) is methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate is CC[C@@H](CO)NS(=O)(=O)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate?
The InChIKey is DFWQUKMAMHRDML-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-9(7-15)14-20(17,18)11-5-4-8(6-10(11)13)12(16)19-2/h4-6,9,14-15H,3,7,13H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate?
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate has a molecular weight of 302.35 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 107213661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).