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

C21H21NO6S2 — CID 3950296

IUPACN-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)c(C)c2C)cc1
InChIInChI=1S/C21H21NO6S2/c1-14-15(2)21(23)20(29(24,25)17-7-5-4-6-8-17)13-19(14)22-30(26,27)18-11-9-16(28-3)10-12-18/h4-13,22-23H,1-3H3
InChIKeyOWLFUCOEVUSDEJ-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.65
Rot. Bonds6

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

N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide (PubChem CID 3950296) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
PubChem CID3950296
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC NameN-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)c(C)c2C)cc1
InChIInChI=1S/C21H21NO6S2/c1-14-15(2)21(23)20(29(24,25)17-7-5-4-6-8-17)13-19(14)22-30(26,27)18-11-9-16(28-3)10-12-18/h4-13,22-23H,1-3H3
InChIKeyOWLFUCOEVUSDEJ-UHFFFAOYSA-N
XLogP3.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.65
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

2-[(4-Benzenesulfonamido-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid
CID 992585
N-(4-hydroxy-1-naphthyl)-4-methoxybenzenesulfonamide
CID 871185
2-[4-[(4-Ethylphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic 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-[(2-naphthylsulfonyl)amino]-2-naphthyl}sulfanyl)acetic acid
CID 1184140
2-[1-Hydroxy-4-[(4-methoxyphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 2058961
2-(4-(Biphenyl-4-ylsulfonamido)-1-hydroxynaphthalen-2-ylthio)acetic acid
CID 44609307
2-[1-Hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 71549001
2-((1-Hydroxy-4-(4-phenoxyphenylsulfonamido)naphthalen-2-yl)thio)acetic acid
CID 86765310
2-[4-[[4-(4-Fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493672
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-4-methoxybenzenesulfonamide
CID 706367

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide (CID 3950296) is N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)c(C)c2C)cc1.
What is the InChIKey of N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
The InChIKey is OWLFUCOEVUSDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S2/c1-14-15(2)21(23)20(29(24,25)17-7-5-4-6-8-17)13-19(14)22-30(26,27)18-11-9-16(28-3)10-12-18/h4-13,22-23H,1-3H3.
What are the key properties of N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide?
N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenesulfonyl)-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3950296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).