N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide

C20H19NO5S2 — CID 1271301

IUPACN-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide
SMILESCc1cc(O)c(S(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO5S2/c1-14-13-18(22)20(27(23,24)16-9-5-3-6-10-16)15(2)19(14)21-28(25,26)17-11-7-4-8-12-17/h3-13,21-22H,1-2H3
InChIKeyKVEHADLCINFIAP-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.64
Rot. Bonds5

About N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide

N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide (PubChem CID 1271301) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide
PubChem CID1271301
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC NameN-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide
SMILESCc1cc(O)c(S(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19NO5S2/c1-14-13-18(22)20(27(23,24)16-9-5-3-6-10-16)15(2)19(14)21-28(25,26)17-11-7-4-8-12-17/h3-13,21-22H,1-2H3
InChIKeyKVEHADLCINFIAP-UHFFFAOYSA-N
XLogP3.64
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
CID 747919
2-[(4-Methylphenyl)sulfonyl]-4-{[(4-methylphenyl)sulfonyl]amino}phenol
CID 1271426
N-{4-hydroxy-3-methyl-5-[(4-methylphenyl)sulfonyl]phenyl}-4-methylbenzenesulfonamide
CID 2230995
N-{4-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-2,6-dimethylphenyl}benzenesulfonamide
CID 3503048
4-bromo-N-{4-hydroxy-2,6-dimethyl-3-[(4-methylphenyl)sulfonyl]phenyl}benzenesulfonamide
CID 1252615
4-chloro-N-{4-hydroxy-2,6-dimethyl-3-[(4-methylphenyl)sulfonyl]phenyl}benzenesulfonamide
CID 1252460
N-(4-hydroxy-2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 776932
N-[4-hydroxy-2-methyl-5-(phenylsulfonyl)phenyl]-4-methoxybenzenesulfonamide
CID 3950292
N-(4-hydroxy-2-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 7339277
2-(4-Aminophenyl)sulfonyl-3,5-dimethylphenol
CID 14547475
N-{4-hydroxy-2,6-dimethyl-3-[(4-methylphenyl)sulfonyl]phenyl}-4-methylbenzenesulfonamide
CID 561229
N-[4-hydroxy-2,6-dimethyl-5-(4-methoxyphenyl-sulfonyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 129754244

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide (CID 1271301) is N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide is Cc1cc(O)c(S(=O)(=O)c2ccccc2)c(C)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide?
The InChIKey is KVEHADLCINFIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-14-13-18(22)20(27(23,24)16-9-5-3-6-10-16)15(2)19(14)21-28(25,26)17-11-7-4-8-12-17/h3-13,21-22H,1-2H3.
What are the key properties of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide?
N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 1271301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).