4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide

C21H19NO4S2 — CID 992619

IUPAC4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1
InChIInChI=1S/C21H19NO4S2/c1-21(2,3)13-8-10-14(11-9-13)28(24,25)22-17-12-18-19(26-20(23)27-18)16-7-5-4-6-15(16)17/h4-12,22H,1-3H3
InChIKeyXGZNFLFWTHKAFL-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.11
Rot. Bonds3

About 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide

4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide (PubChem CID 992619) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide
PubChem CID992619
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1
InChIInChI=1S/C21H19NO4S2/c1-21(2,3)13-8-10-14(11-9-13)28(24,25)22-17-12-18-19(26-20(23)27-18)16-7-5-4-6-15(16)17/h4-12,22H,1-3H3
InChIKeyXGZNFLFWTHKAFL-UHFFFAOYSA-N
XLogP5.11
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-{[(4-Ethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 992588
[(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid
CID 992589
2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid
CID 992590
[(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid
CID 2058961
2-((1-Hydroxy-4-(4-phenoxyphenylsulfonamido)naphthalen-2-yl)thio)acetic acid
CID 86765310
N-(6-methyl-2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 4826177
2-{[1-Hydroxy-4-(4-methylbenzenesulfonamido)naphthalen-2-yl]sulfanyl}acetic acid
CID 1184112
2-((1-Hydroxy-4-(4-isopropylphenylsulfonamido)naphthalen-2-yl)thio)acetic acid
CID 1819997
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-4-methoxybenzenesulfonamide
CID 2212161
4-methoxy-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)benzenesulfonamide
CID 992616
[4-Hydroxy-3-(4-methylphenylthio)naphthyl][(4-methoxyphenyl)sulfonyl]amine
CID 1184137
4-ethoxy-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]benzenesulfonamide
CID 2486095

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide (CID 992619) is 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c3ccccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
The InChIKey is XGZNFLFWTHKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-21(2,3)13-8-10-14(11-9-13)28(24,25)22-17-12-18-19(26-20(23)27-18)16-7-5-4-6-15(16)17/h4-12,22H,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide?
4-tert-butyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide has a molecular weight of 413.52 g/mol, XLogP of 5.11, 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-oxobenzo[g][1,3]benzoxathiol-5-yl)benzenesulfonamide is sourced from PubChem (CID 992619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).