(2,4-dimethylphenyl)-methylsulfamic acid

C9H13NO3S — CID 19750978

IUPAC(2,4-dimethylphenyl)-methylsulfamic acid
SMILESCc1ccc(N(C)S(=O)(=O)O)c(C)c1
InChIInChI=1S/C9H13NO3S/c1-7-4-5-9(8(2)6-7)10(3)14(11,12)13/h4-6H,1-3H3,(H,11,12,13)
InChIKeyUYXGTRBNAJDMIS-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.54
Rot. Bonds2

About (2,4-dimethylphenyl)-methylsulfamic acid

(2,4-dimethylphenyl)-methylsulfamic acid (PubChem CID 19750978) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-methylsulfamic acid.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-methylsulfamic acid
PubChem CID19750978
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(2,4-dimethylphenyl)-methylsulfamic acid
SMILESCc1ccc(N(C)S(=O)(=O)O)c(C)c1
InChIInChI=1S/C9H13NO3S/c1-7-4-5-9(8(2)6-7)10(3)14(11,12)13/h4-6H,1-3H3,(H,11,12,13)
InChIKeyUYXGTRBNAJDMIS-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-N-methyl-2-(methylamino)pyrimidine-5-sulfonamide
CID 62158827
4-amino-N-(2,4-dimethylphenyl)-N,2-dimethylbenzenesulfonamide
CID 62002580
N-(2,4-dimethylphenyl)-2-(ethylamino)-N-methylethanesulfonamide
CID 62003055
methyl-(3-methylphenyl)sulfamic acid
CID 67996931
4-amino-N-(2,4-dimethylphenyl)-N-methylthiophene-2-sulfonamide
CID 62003332
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309
4-bromo-N-(2,4-dimethylphenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 103697429
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
2-amino-N-(2,4-dimethylphenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 62002014
3-amino-N-(2,4-dimethylphenyl)-N,1,5-trimethylpyrazole-4-sulfonamide
CID 105358817
2-methyl-2-(N,2,4-trimethylanilino)propanoic acid
CID 114988793
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-methylsulfamic acid?
The IUPAC name of (2,4-dimethylphenyl)-methylsulfamic acid (CID 19750978) is (2,4-dimethylphenyl)-methylsulfamic acid.
What is the SMILES notation for (2,4-dimethylphenyl)-methylsulfamic acid?
The canonical SMILES for (2,4-dimethylphenyl)-methylsulfamic acid is Cc1ccc(N(C)S(=O)(=O)O)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-methylsulfamic acid?
The InChIKey is UYXGTRBNAJDMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7-4-5-9(8(2)6-7)10(3)14(11,12)13/h4-6H,1-3H3,(H,11,12,13).
What are the key properties of (2,4-dimethylphenyl)-methylsulfamic acid?
(2,4-dimethylphenyl)-methylsulfamic acid has a molecular weight of 215.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-methylsulfamic acid is sourced from PubChem (CID 19750978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).