4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol

C20H18BrN5O2S2 — CID 172538397

IUPAC4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol
SMILESCN=S(=O)(Nc1cc(SCc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O2S2/c1-22-30(28,14-8-6-13(21)7-9-14)26-17-10-18(29-11-19-23-12-24-25-19)20(27)16-5-3-2-4-15(16)17/h2-10,12,27H,11H2,1H3,(H,22,26,28)(H,23,24,25)
InChIKeyBBQPWBVWYJAVAU-UHFFFAOYSA-N
MW504.44 g/mol
LogP5.20
Rot. Bonds6

About 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol

4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol (PubChem CID 172538397) has the molecular formula C20H18BrN5O2S2 and a molecular weight of 504.44 g/mol. Its IUPAC name is 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol
PubChem CID172538397
Molecular FormulaC20H18BrN5O2S2
Molecular Weight504.44 g/mol
Exact Mass503.01
IUPAC Name4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol
SMILESCN=S(=O)(Nc1cc(SCc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O2S2/c1-22-30(28,14-8-6-13(21)7-9-14)26-17-10-18(29-11-19-23-12-24-25-19)20(27)16-5-3-2-4-15(16)17/h2-10,12,27H,11H2,1H3,(H,22,26,28)(H,23,24,25)
InChIKeyBBQPWBVWYJAVAU-UHFFFAOYSA-N
XLogP5.20
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol?
The IUPAC name of 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol (CID 172538397) is 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol is CN=S(=O)(Nc1cc(SCc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol?
The InChIKey is BBQPWBVWYJAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S2/c1-22-30(28,14-8-6-13(21)7-9-14)26-17-10-18(29-11-19-23-12-24-25-19)20(27)16-5-3-2-4-15(16)17/h2-10,12,27H,11H2,1H3,(H,22,26,28)(H,23,24,25).
What are the key properties of 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol?
4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol has a molecular weight of 504.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 172538397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).