[4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate

C18H22N2O4S — CID 135008647

IUPAC[4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-5-11-16(12-6-13)25(22,23)20-15-9-7-14(8-10-15)19-24-17(21)18(2,3)4/h5-12,19-20H,1-4H3
InChIKeyKOAGOZHWXWTYKG-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.71
Rot. Bonds5

About [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate

[4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate (PubChem CID 135008647) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate
PubChem CID135008647
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H22N2O4S/c1-13-5-11-16(12-6-13)25(22,23)20-15-9-7-14(8-10-15)19-24-17(21)18(2,3)4/h5-12,19-20H,1-4H3
InChIKeyKOAGOZHWXWTYKG-UHFFFAOYSA-N
XLogP3.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
methyl 2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]acetate
CID 8841355
N-methoxy-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 27745145
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-methyl-N-[4-[(4-methylphenyl)methylamino]phenyl]benzenesulfonamide
CID 112982191
4-[(4-methylphenyl)sulfonylamino]benzenecarboximidate
CID 4744543
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate (CID 135008647) is [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)Nc2ccc(NOC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate?
The InChIKey is KOAGOZHWXWTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13-5-11-16(12-6-13)25(22,23)20-15-9-7-14(8-10-15)19-24-17(21)18(2,3)4/h5-12,19-20H,1-4H3.
What are the key properties of [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate?
[4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate has a molecular weight of 362.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)sulfonylamino]anilino] 2,2-dimethylpropanoate is sourced from PubChem (CID 135008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).