(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide

C18H11ClN4O3S2 — CID 22525617

IUPAC(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
SMILESO=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H11ClN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10H,(H,20,21,22)/b23-15+
InChIKeyWGWYBMRNSNBHIT-HZHRSRAPSA-N
MW430.90 g/mol
LogP3.51
Rot. Bonds4

About (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide

(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide (PubChem CID 22525617) has the molecular formula C18H11ClN4O3S2 and a molecular weight of 430.90 g/mol. Its IUPAC name is (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
PubChem CID22525617
Molecular FormulaC18H11ClN4O3S2
Molecular Weight430.90 g/mol
Exact Mass430.00
IUPAC Name(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
SMILESO=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H11ClN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10H,(H,20,21,22)/b23-15+
InChIKeyWGWYBMRNSNBHIT-HZHRSRAPSA-N
XLogP3.51
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-5-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]thiophene-2-sulfonamide
CID 46908475
2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
CID 4850882
(NZ)-2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
CID 6219016
N-[3-(1-methyltetrazol-5-yl)sulfanyl-4-oxonaphthalen-1-ylidene]-4-phenylbenzenesulfonamide
CID 67532926
4-methoxy-N-(4-oxo-3-quinolin-8-ylsulfanylnaphthalen-1-ylidene)benzenesulfonamide
CID 40862397
2-[(4Z)-4-(benzenesulfonylimino)-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768788
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
2-[(4E)-4-(4-ethoxyphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6022733
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 40910726
N-[3-(2,5-dichloroanilino)-4-oxonaphthalen-1-ylidene]-4-methylbenzenesulfonamide
CID 992594
(NZ)-N-(3-amino-4-oxonaphthalen-1-ylidene)-4-bromobenzenesulfonamide
CID 5497654

Frequently Asked Questions

What is the IUPAC name of (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide (CID 22525617) is (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide is O=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
The InChIKey is WGWYBMRNSNBHIT-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H11ClN4O3S2/c19-11-5-7-12(8-6-11)28(25,26)23-15-9-16(27-18-20-10-21-22-18)17(24)14-4-2-1-3-13(14)15/h1-10H,(H,20,21,22)/b23-15+.
What are the key properties of (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide?
(NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide has a molecular weight of 430.90 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-chloro-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 22525617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).