N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide

C32H24N4O3S2 — CID 2231022

IUPACN-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Sc3nnc(-c4ccccc4)c(-c4ccccc4)n3)c(O)c3ccccc23)cc1
InChIInChI=1S/C32H24N4O3S2/c1-21-16-18-24(19-17-21)41(38,39)36-27-20-28(31(37)26-15-9-8-14-25(26)27)40-32-33-29(22-10-4-2-5-11-22)30(34-35-32)23-12-6-3-7-13-23/h2-20,36-37H,1H3
InChIKeyVJHAPDPWILUBIQ-UHFFFAOYSA-N
MW576.70 g/mol
LogP7.32
Rot. Bonds7

About N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide

N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide (PubChem CID 2231022) has the molecular formula C32H24N4O3S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
PubChem CID2231022
Molecular FormulaC32H24N4O3S2
Molecular Weight576.70 g/mol
Exact Mass576.13
IUPAC NameN-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Sc3nnc(-c4ccccc4)c(-c4ccccc4)n3)c(O)c3ccccc23)cc1
InChIInChI=1S/C32H24N4O3S2/c1-21-16-18-24(19-17-21)41(38,39)36-27-20-28(31(37)26-15-9-8-14-25(26)27)40-32-33-29(22-10-4-2-5-11-22)30(34-35-32)23-12-6-3-7-13-23/h2-20,36-37H,1H3
InChIKeyVJHAPDPWILUBIQ-UHFFFAOYSA-N
XLogP7.32
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
CID 25040306
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
CID 1296368
N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3-methylbenzenesulfonamide
CID 90278720
N-[4-hydroxy-3-(4-hydroxy-3-methylphenyl)naphthalen-1-yl]benzenesulfonamide
CID 21205833
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide
CID 4826347
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
4-tert-butyl-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 2133807

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide (CID 2231022) is N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Sc3nnc(-c4ccccc4)c(-c4ccccc4)n3)c(O)c3ccccc23)cc1.
What is the InChIKey of N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is VJHAPDPWILUBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O3S2/c1-21-16-18-24(19-17-21)41(38,39)36-27-20-28(31(37)26-15-9-8-14-25(26)27)40-32-33-29(22-10-4-2-5-11-22)30(34-35-32)23-12-6-3-7-13-23/h2-20,36-37H,1H3.
What are the key properties of N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide?
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 576.70 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2231022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).