4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

C17H17NO4S2 — CID 7014167

IUPAC4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)cc1
InChIInChI=1S/C17H17NO4S2/c1-17(2,3)11-4-7-13(8-5-11)24(20,21)18-12-6-9-14-15(10-12)23-16(19)22-14/h4-10,18H,1-3H3
InChIKeyXBVXWABJISYJOU-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.95
Rot. Bonds3

About 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide

4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 7014167) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
PubChem CID7014167
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)cc1
InChIInChI=1S/C17H17NO4S2/c1-17(2,3)11-4-7-13(8-5-11)24(20,21)18-12-6-9-14-15(10-12)23-16(19)22-14/h4-10,18H,1-3H3
InChIKeyXBVXWABJISYJOU-UHFFFAOYSA-N
XLogP3.95
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 697338
4-ethoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 1079378
2,4,6-trimethyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 3552308
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
N-(4-tert-butylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713117
4-tert-butyl-N-(7-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 5045363
4-tert-butyl-N-(1-methyl-2-oxo-4-pyridinyl)benzenesulfonamide
CID 167933154
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
N-[4-amino-3-(trifluoromethyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 162674533
N-(4-tert-butylphenyl)-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 25417077

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide (CID 7014167) is 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is XBVXWABJISYJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-17(2,3)11-4-7-13(8-5-11)24(20,21)18-12-6-9-14-15(10-12)23-16(19)22-14/h4-10,18H,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide?
4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 363.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 7014167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).