N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide

C24H21NO4S2 — CID 1184137

IUPACN-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C24H21NO4S2/c1-16-7-11-18(12-8-16)30-23-15-22(20-5-3-4-6-21(20)24(23)26)25-31(27,28)19-13-9-17(29-2)10-14-19/h3-15,25-26H,1-2H3
InChIKeyAYJXMDPHHHLWJD-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.81
Rot. Bonds6

About N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide

N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide (PubChem CID 1184137) has the molecular formula C24H21NO4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide
PubChem CID1184137
Molecular FormulaC24H21NO4S2
Molecular Weight451.57 g/mol
Exact Mass451.09
IUPAC NameN-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C24H21NO4S2/c1-16-7-11-18(12-8-16)30-23-15-22(20-5-3-4-6-21(20)24(23)26)25-31(27,28)19-13-9-17(29-2)10-14-19/h3-15,25-26H,1-2H3
InChIKeyAYJXMDPHHHLWJD-UHFFFAOYSA-N
XLogP5.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.81
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

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
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
CID 2133813
2-[1-Hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 6710564
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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide (CID 1184137) is N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(Sc3ccc(C)cc3)c(O)c3ccccc23)cc1.
What is the InChIKey of N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide?
The InChIKey is AYJXMDPHHHLWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S2/c1-16-7-11-18(12-8-16)30-23-15-22(20-5-3-4-6-21(20)24(23)26)25-31(27,28)19-13-9-17(29-2)10-14-19/h3-15,25-26H,1-2H3.
What are the key properties of N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide?
N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1184137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).