3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid

C12H18N2O5S — CID 81471352

IUPAC3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-8(7-19-3)14(2)20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-6,8H,7,13H2,1-3H3,(H,15,16)
InChIKeyBSNHDURIBBZOMP-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.62
Rot. Bonds6

About 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid

3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid (PubChem CID 81471352) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
PubChem CID81471352
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O5S/c1-8(7-19-3)14(2)20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-6,8H,7,13H2,1-3H3,(H,15,16)
InChIKeyBSNHDURIBBZOMP-UHFFFAOYSA-N
XLogP0.62
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
3-amino-4-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 81471421
3-amino-4-[ethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 81470891
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 54876161
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695383
4-amino-2-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 55135939
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
CID 81471128
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid (CID 81471352) is 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid is COCC(C)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
The InChIKey is BSNHDURIBBZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8(7-19-3)14(2)20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-6,8H,7,13H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid?
3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81471352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).