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

C24H20ClNO3S2 — CID 25040306

IUPAC4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
SMILESCc1ccc(Sc2cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)c3ccccc3c2O)cc1
InChIInChI=1S/C24H20ClNO3S2/c1-15-7-9-17(10-8-15)30-23-14-22(19-5-3-4-6-20(19)24(23)27)26-31(28,29)18-11-12-21(25)16(2)13-18/h3-14,26-27H,1-2H3
InChIKeyALSMEEIWWGPXCP-UHFFFAOYSA-N
MW470.02 g/mol
LogP6.77
Rot. Bonds5

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

4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide (PubChem CID 25040306) has the molecular formula C24H20ClNO3S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
PubChem CID25040306
Molecular FormulaC24H20ClNO3S2
Molecular Weight470.02 g/mol
Exact Mass469.06
IUPAC Name4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
SMILESCc1ccc(Sc2cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)c3ccccc3c2O)cc1
InChIInChI=1S/C24H20ClNO3S2/c1-15-7-9-17(10-8-15)30-23-14-22(19-5-3-4-6-20(19)24(23)27)26-31(28,29)18-11-12-21(25)16(2)13-18/h3-14,26-27H,1-2H3
InChIKeyALSMEEIWWGPXCP-UHFFFAOYSA-N
XLogP6.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-2,3-dimethylbenzenesulfonamide
CID 58565778
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 2231022
4-chloro-N-(2-chlorophenyl)-3-methylbenzenesulfonamide
CID 839413
4-bromo-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 58565705
5-chloro-N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)thiophene-2-sulfonamide
CID 58565677
N-[2-[(4-chloro-3-methylphenyl)sulfonylamino]phenyl]acetamide
CID 113093718
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide (CID 25040306) is 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide is Cc1ccc(Sc2cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)c3ccccc3c2O)cc1.
What is the InChIKey of 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide?
The InChIKey is ALSMEEIWWGPXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO3S2/c1-15-7-9-17(10-8-15)30-23-14-22(19-5-3-4-6-20(19)24(23)27)26-31(28,29)18-11-12-21(25)16(2)13-18/h3-14,26-27H,1-2H3.
What are the key properties of 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide?
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide has a molecular weight of 470.02 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 25040306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).