3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid

C19H23NO5S — CID 39845160

IUPAC3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(C)(C)C
InChIInChI=1S/C19H23NO5S/c1-5-25-17-10-9-15(12-16(17)19(2,3)4)26(23,24)20-14-8-6-7-13(11-14)18(21)22/h6-12,20H,5H2,1-4H3,(H,21,22)
InChIKeyHLRBDFKMRSRWEV-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.88
Rot. Bonds6

About 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid

3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 39845160) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID39845160
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(C)(C)C
InChIInChI=1S/C19H23NO5S/c1-5-25-17-10-9-15(12-16(17)19(2,3)4)26(23,24)20-14-8-6-7-13(11-14)18(21)22/h6-12,20H,5H2,1-4H3,(H,21,22)
InChIKeyHLRBDFKMRSRWEV-UHFFFAOYSA-N
XLogP3.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2-ethoxyphenyl)sulfonylamino]benzoic acid
CID 15943963
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
1-[3-[(3,4-diethoxyphenyl)sulfonylamino]phenyl]-3-methylurea
CID 36512808
4-ethoxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 39824387
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152
3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
CID 27658180
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
N-(3-acetylphenyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 2126237
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid (CID 39845160) is 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid is CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(C)(C)C.
What is the InChIKey of 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is HLRBDFKMRSRWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-5-25-17-10-9-15(12-16(17)19(2,3)4)26(23,24)20-14-8-6-7-13(11-14)18(21)22/h6-12,20H,5H2,1-4H3,(H,21,22).
What are the key properties of 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid?
3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 39845160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).