N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide

C21H20ClNO6S2 — CID 1259998

IUPACN-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c(C)c2C)cc1
InChIInChI=1S/C21H20ClNO6S2/c1-13-14(2)21(24)20(30(25,26)17-8-4-15(22)5-9-17)12-19(13)23-31(27,28)18-10-6-16(29-3)7-11-18/h4-12,23-24H,1-3H3
InChIKeyOGTMFJAOODDSCQ-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.30
Rot. Bonds6

About N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide

N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide (PubChem CID 1259998) has the molecular formula C21H20ClNO6S2 and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
PubChem CID1259998
Molecular FormulaC21H20ClNO6S2
Molecular Weight481.98 g/mol
Exact Mass481.04
IUPAC NameN-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c(C)c2C)cc1
InChIInChI=1S/C21H20ClNO6S2/c1-13-14(2)21(24)20(30(25,26)17-8-4-15(22)5-9-17)12-19(13)23-31(27,28)18-10-6-16(29-3)7-11-18/h4-12,23-24H,1-3H3
InChIKeyOGTMFJAOODDSCQ-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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Related Compounds

N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
N-(3-chloro-2-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 78995720
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
CID 3572838
N-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 82721249
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001
N-(2-chloro-5-methylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 2477654
4-methoxy-N-(5-methoxy-2-methylphenyl)benzenesulfonamide
CID 4564561
N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide
CID 3580331
3,4-difluoro-N-(2-hydroxy-4-methoxyphenyl)benzenesulfonamide
CID 102695953

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide (CID 1259998) is N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c(C)c2C)cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
The InChIKey is OGTMFJAOODDSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S2/c1-13-14(2)21(24)20(30(25,26)17-8-4-15(22)5-9-17)12-19(13)23-31(27,28)18-10-6-16(29-3)7-11-18/h4-12,23-24H,1-3H3.
What are the key properties of N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide 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 N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1259998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).