4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide

C21H20ClNO6S2 — CID 3950300

IUPAC4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1
InChIInChI=1S/C21H20ClNO6S2/c1-13-14(2)21(24)20(30(25,26)17-10-6-16(29-3)7-11-17)12-19(13)23-31(27,28)18-8-4-15(22)5-9-18/h4-12,23-24H,1-3H3
InChIKeyHWTDFMXMFBHMJX-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.30
Rot. Bonds6

About 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide

4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide (PubChem CID 3950300) has the molecular formula C21H20ClNO6S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide
PubChem CID3950300
Molecular FormulaC21H20ClNO6S2
Molecular Weight481.98 g/mol
Exact Mass481.04
IUPAC Name4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1
InChIInChI=1S/C21H20ClNO6S2/c1-13-14(2)21(24)20(30(25,26)17-10-6-16(29-3)7-11-17)12-19(13)23-31(27,28)18-8-4-15(22)5-9-18/h4-12,23-24H,1-3H3
InChIKeyHWTDFMXMFBHMJX-UHFFFAOYSA-N
XLogP4.30
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide (CID 3950300) is 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1.
What is the InChIKey of 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide?
The InChIKey is HWTDFMXMFBHMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S2/c1-13-14(2)21(24)20(30(25,26)17-10-6-16(29-3)7-11-17)12-19(13)23-31(27,28)18-8-4-15(22)5-9-18/h4-12,23-24H,1-3H3.
What are the key properties of 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide?
4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide has a molecular weight of 481.98 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,3-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 3950300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).