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

C21H21NO5S2 — CID 4277959

IUPACN-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21NO5S2/c1-14-9-11-18(12-10-14)29(26,27)22-20-15(2)13-19(23)21(16(20)3)28(24,25)17-7-5-4-6-8-17/h4-13,22-23H,1-3H3
InChIKeyKPLQPINNVDPTME-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.95
Rot. Bonds5

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

N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide (PubChem CID 4277959) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide
PubChem CID4277959
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC NameN-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C21H21NO5S2/c1-14-9-11-18(12-10-14)29(26,27)22-20-15(2)13-19(23)21(16(20)3)28(24,25)17-7-5-4-6-8-17/h4-13,22-23H,1-3H3
InChIKeyKPLQPINNVDPTME-UHFFFAOYSA-N
XLogP3.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.95
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-(3-bromo-4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
CID 1186102
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
CID 3572838
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
2-(4-methylphenyl)sulfonylphenol
CID 10879464
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 3370012
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
CID 3950145

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide (CID 4277959) is N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is KPLQPINNVDPTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-14-9-11-18(12-10-14)29(26,27)22-20-15(2)13-19(23)21(16(20)3)28(24,25)17-7-5-4-6-8-17/h4-13,22-23H,1-3H3.
What are the key properties of N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide?
N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 431.54 g/mol, XLogP of 3.95, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4277959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).