N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide

C24H21NO3S2 — CID 1297152

IUPACN-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C24H21NO3S2/c1-17-11-13-19(14-12-17)30(27,28)25-22-15-23(29-16-18-7-3-2-4-8-18)24(26)21-10-6-5-9-20(21)22/h2-15,25-26H,16H2,1H3
InChIKeyGXZYFDRDXGRSHJ-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.95
Rot. Bonds6

About N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide

N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide (PubChem CID 1297152) has the molecular formula C24H21NO3S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
PubChem CID1297152
Molecular FormulaC24H21NO3S2
Molecular Weight435.57 g/mol
Exact Mass435.10
IUPAC NameN-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)cc1
InChIInChI=1S/C24H21NO3S2/c1-17-11-13-19(14-12-17)30(27,28)25-22-15-23(29-16-18-7-3-2-4-8-18)24(26)21-10-6-5-9-20(21)22/h2-15,25-26H,16H2,1H3
InChIKeyGXZYFDRDXGRSHJ-UHFFFAOYSA-N
XLogP5.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.95
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

2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 2231022
4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 71548701
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
CID 25040306
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267
2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 90348657
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
2-[4-[(3-cyclohexyl-4-ethoxyphenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493612

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide (CID 1297152) is N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide?
The InChIKey is GXZYFDRDXGRSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S2/c1-17-11-13-19(14-12-17)30(27,28)25-22-15-23(29-16-18-7-3-2-4-8-18)24(26)21-10-6-5-9-20(21)22/h2-15,25-26H,16H2,1H3.
What are the key properties of N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide?
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1297152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).