3-[(4-tert-butylphenyl)sulfonylamino]benzoate

C17H18NO4S- — CID 7720201

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]benzoate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C17H19NO4S/c1-17(2,3)13-7-9-15(10-8-13)23(21,22)18-14-6-4-5-12(11-14)16(19)20/h4-11,18H,1-3H3,(H,19,20)/p-1
InChIKeyLCOBMYOUALVYHR-UHFFFAOYSA-M
MW332.40 g/mol
LogP2.15
Rot. Bonds4

About 3-[(4-tert-butylphenyl)sulfonylamino]benzoate

3-[(4-tert-butylphenyl)sulfonylamino]benzoate (PubChem CID 7720201) has the molecular formula C17H18NO4S- and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]benzoate
PubChem CID7720201
Molecular FormulaC17H18NO4S-
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]benzoate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C17H19NO4S/c1-17(2,3)13-7-9-15(10-8-13)23(21,22)18-14-6-4-5-12(11-14)16(19)20/h4-11,18H,1-3H3,(H,19,20)/p-1
InChIKeyLCOBMYOUALVYHR-UHFFFAOYSA-M
XLogP2.15
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
N-[3-(4-tert-butylbenzoyl)phenyl]-4-chlorobenzenesulfonamide
CID 92682052
3-[(4-tert-butylphenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 47092083
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
CID 7720276
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
CID 1249997
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954228
4-(benzenesulfonamido)-N-[3-(4-tert-butylbenzoyl)phenyl]benzamide
CID 92676676

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]benzoate (CID 7720201) is 3-[(4-tert-butylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]benzoate is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]benzoate?
The InChIKey is LCOBMYOUALVYHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4S/c1-17(2,3)13-7-9-15(10-8-13)23(21,22)18-14-6-4-5-12(11-14)16(19)20/h4-11,18H,1-3H3,(H,19,20)/p-1.
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]benzoate?
3-[(4-tert-butylphenyl)sulfonylamino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7720201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).