4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide

C24H22ClN5O3S2 — CID 4626660

IUPAC4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide
SMILESCOc1ccccc1C=Nn1cnnc1SC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H22ClN5O3S2/c1-33-22-10-6-5-9-19(22)15-27-30-17-26-29-24(30)34-23(18-7-3-2-4-8-18)16-28-35(31,32)21-13-11-20(25)12-14-21/h2-15,17,23,28H,16H2,1H3
InChIKeyVWEWIAQIMVLCSD-UHFFFAOYSA-N
MW528.06 g/mol
LogP4.63
Rot. Bonds10

About 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide

4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide (PubChem CID 4626660) has the molecular formula C24H22ClN5O3S2 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide
PubChem CID4626660
Molecular FormulaC24H22ClN5O3S2
Molecular Weight528.06 g/mol
Exact Mass527.09
IUPAC Name4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide
SMILESCOc1ccccc1C=Nn1cnnc1SC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H22ClN5O3S2/c1-33-22-10-6-5-9-19(22)15-27-30-17-26-29-24(30)34-23(18-7-3-2-4-8-18)16-28-35(31,32)21-13-11-20(25)12-14-21/h2-15,17,23,28H,16H2,1H3
InChIKeyVWEWIAQIMVLCSD-UHFFFAOYSA-N
XLogP4.63
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.06
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]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

4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 2345300
4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-1,2-dihydroacenaphthylen-1-yl]benzenesulfonamide
CID 3416007
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
CID 4544366
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
N-[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide
CID 2345318
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 135667250
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
4-chloro-N-[(2R)-2-phenyl-2-(2-phenylhydrazinyl)ethyl]benzenesulfonamide
CID 51567307
(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 20998486
N-[(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
CID 2402124
N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide (CID 4626660) is 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide is COc1ccccc1C=Nn1cnnc1SC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is VWEWIAQIMVLCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S2/c1-33-22-10-6-5-9-19(22)15-27-30-17-26-29-24(30)34-23(18-7-3-2-4-8-18)16-28-35(31,32)21-13-11-20(25)12-14-21/h2-15,17,23,28H,16H2,1H3.
What are the key properties of 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 528.06 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[4-[(2-methoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 4626660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).