N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide

C22H23NO6S2 — CID 3580331

IUPACN-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H23NO6S2/c1-15(2)20-13-16(23-31(27,28)19-11-9-17(29-3)10-12-19)14-21(22(20)24)30(25,26)18-7-5-4-6-8-18/h4-15,23-24H,1-3H3
InChIKeyRZPAJFKSRQKNPR-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.16
Rot. Bonds7

About N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide

N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide (PubChem CID 3580331) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide
PubChem CID3580331
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC NameN-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H23NO6S2/c1-15(2)20-13-16(23-31(27,28)19-11-9-17(29-3)10-12-19)14-21(22(20)24)30(25,26)18-7-5-4-6-8-18/h4-15,23-24H,1-3H3
InChIKeyRZPAJFKSRQKNPR-UHFFFAOYSA-N
XLogP4.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.16
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-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
CID 3950145
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
CID 3572838
N-[2-[2-(1-hydroxyethyl)phenyl]phenyl]-4-methoxybenzenesulfonamide
CID 69255044
N-[3-[1-[5-(benzenesulfonamido)-3-chloro-2-hydroxyphenyl]ethyl]-5-chloro-4-hydroxyphenyl]benzenesulfonamide
CID 58761533
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074
N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
CID 1259998
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
N-(2-butan-2-ylphenyl)-4-methoxybenzenesulfonamide
CID 3862587
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 4939891
(2R)-2-(4-methoxyphenoxy)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 41479035

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide (CID 3580331) is N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide?
The InChIKey is RZPAJFKSRQKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-15(2)20-13-16(23-31(27,28)19-11-9-17(29-3)10-12-19)14-21(22(20)24)30(25,26)18-7-5-4-6-8-18/h4-15,23-24H,1-3H3.
What are the key properties of N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide?
N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide has a molecular weight of 461.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3580331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).