4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate

C19H26N2O7S2 — CID 158383473

IUPAC4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(S(N)(=O)=O)c(C)c1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O
InChIInChI=1S/C10H15NO3S.C9H11NO4S/c1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14;1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h4-6,12H,1-3H3,(H2,11,13,14);3-5H,1-2H3,(H2,10,12,13)
InChIKeyGWBUZZZCLNCDJY-UHFFFAOYSA-N
MW458.56 g/mol
LogP1.30
Rot. Bonds4

About 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate

4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate (PubChem CID 158383473) has the molecular formula C19H26N2O7S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate
PubChem CID158383473
Molecular FormulaC19H26N2O7S2
Molecular Weight458.56 g/mol
Exact Mass458.12
IUPAC Name4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate
SMILESCOC(=O)c1ccc(S(N)(=O)=O)c(C)c1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O
InChIInChI=1S/C10H15NO3S.C9H11NO4S/c1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14;1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h4-6,12H,1-3H3,(H2,11,13,14);3-5H,1-2H3,(H2,10,12,13)
InChIKeyGWBUZZZCLNCDJY-UHFFFAOYSA-N
XLogP1.30
TPSA166.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate (CID 158383473) is 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate is COC(=O)c1ccc(S(N)(=O)=O)c(C)c1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate?
The InChIKey is GWBUZZZCLNCDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S.C9H11NO4S/c1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14;1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h4-6,12H,1-3H3,(H2,11,13,14);3-5H,1-2H3,(H2,10,12,13).
What are the key properties of 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate?
4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate has a molecular weight of 458.56 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide;methyl 3-methyl-4-sulfamoylbenzoate is sourced from PubChem (CID 158383473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).