N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide

C23H25NO6S2 — CID 3950145

IUPACN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccccc3)c2C(C)C)cc1
InChIInChI=1S/C23H25NO6S2/c1-15(2)21-20(24-32(28,29)19-8-6-5-7-9-19)14-16(3)22(25)23(21)31(26,27)18-12-10-17(30-4)11-13-18/h5-15,24-25H,1-4H3
InChIKeyDYCBCRKVDSWDKU-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.47
Rot. Bonds7

About N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide

N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide (PubChem CID 3950145) has the molecular formula C23H25NO6S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
PubChem CID3950145
Molecular FormulaC23H25NO6S2
Molecular Weight475.59 g/mol
Exact Mass475.11
IUPAC NameN-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccccc3)c2C(C)C)cc1
InChIInChI=1S/C23H25NO6S2/c1-15(2)21-20(24-32(28,29)19-8-6-5-7-9-19)14-16(3)22(25)23(21)31(26,27)18-12-10-17(30-4)11-13-18/h5-15,24-25H,1-4H3
InChIKeyDYCBCRKVDSWDKU-UHFFFAOYSA-N
XLogP4.47
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.47
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-3-(4-methoxyphenyl)sulfonyl-2,5-dimethylphenyl]benzenesulfonamide
CID 3572838
N-[4-hydroxy-5-(4-methoxyphenyl)sulfonyl-2-methylphenyl]benzenesulfonamide
CID 3950293
N-[3-(benzenesulfonyl)-4-hydroxy-5-propan-2-ylphenyl]-4-methoxybenzenesulfonamide
CID 3580331
4-methoxy-N-(5-methoxy-2-methylphenyl)benzenesulfonamide
CID 4564561
N-(3-chloro-2-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 78995720
N-(4-hydroxy-5-methyl-2-propan-2-ylphenyl)benzenesulfonamide
CID 693420
N-[2-[2-(1-hydroxyethyl)phenyl]phenyl]-4-methoxybenzenesulfonamide
CID 69255044
4-[(4-methoxyphenyl)sulfonylamino]-5-methyl-2-propan-2-ylphenolate
CID 3691156
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
4-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-propan-2-ylbenzamide
CID 99842338
N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
CID 1259998
N-[3-(benzenesulfonyl)-4-hydroxy-2,6-dimethylphenyl]-4-methylbenzenesulfonamide
CID 4277959

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide (CID 3950145) is N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccccc3)c2C(C)C)cc1.
What is the InChIKey of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
The InChIKey is DYCBCRKVDSWDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S2/c1-15(2)21-20(24-32(28,29)19-8-6-5-7-9-19)14-16(3)22(25)23(21)31(26,27)18-12-10-17(30-4)11-13-18/h5-15,24-25H,1-4H3.
What are the key properties of N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide has a molecular weight of 475.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide is sourced from PubChem (CID 3950145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).