4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid

C17H19NO4S — CID 140967689

IUPAC4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(C(C)C)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C17H19NO4S/c1-10(2)13-8-14(12-6-4-11(3)5-7-12)16(23(18,21)22)9-15(13)17(19)20/h4-10H,1-3H3,(H,19,20)(H2,18,21,22)
InChIKeyDKCGZFPDZVNRHV-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.13
Rot. Bonds4

About 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid

4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid (PubChem CID 140967689) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid
PubChem CID140967689
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(C(C)C)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C17H19NO4S/c1-10(2)13-8-14(12-6-4-11(3)5-7-12)16(23(18,21)22)9-15(13)17(19)20/h4-10H,1-3H3,(H,19,20)(H2,18,21,22)
InChIKeyDKCGZFPDZVNRHV-UHFFFAOYSA-N
XLogP3.13
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid
CID 140967698
N-(diaminomethylidene)-4-phenyl-2-propan-2-yl-5-sulfamoylbenzamide
CID 18976412
2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21487307
2-[4-amino-2,6-di(propan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 68534940
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
CID 175686540
methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
CID 18937045
4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid;molecular iodine
CID 90861782
2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 18976358
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
2,3-difluoro-4-methylbenzenesulfonamide;2,3-difluoro-4-sulfamoylbenzoic acid
CID 167706684
2,5-bis[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
CID 58224385
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid (CID 140967689) is 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid is Cc1ccc(-c2cc(C(C)C)c(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid?
The InChIKey is DKCGZFPDZVNRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10(2)13-8-14(12-6-4-11(3)5-7-12)16(23(18,21)22)9-15(13)17(19)20/h4-10H,1-3H3,(H,19,20)(H2,18,21,22).
What are the key properties of 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid?
4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 140967689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).