2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide

C29H23Cl3N4O2S2 — CID 11814220

IUPAC2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2C#N)C(C)(C)C1
InChIInChI=1S/C29H23Cl3N4O2S2/c1-17-21(27(32)36(34-17)20-7-5-4-6-8-20)11-9-18-13-22-23(16-33)28(39-26(22)29(2,3)15-18)35-40(37,38)25-14-19(30)10-12-24(25)31/h4-14,35H,15H2,1-3H3/b11-9-
InChIKeyIEXGXKZUMKLGJC-LUAWRHEFSA-N
MW630.02 g/mol
LogP8.65
Rot. Bonds6

About 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide

2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide (PubChem CID 11814220) has the molecular formula C29H23Cl3N4O2S2 and a molecular weight of 630.02 g/mol. Its IUPAC name is 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide
PubChem CID11814220
Molecular FormulaC29H23Cl3N4O2S2
Molecular Weight630.02 g/mol
Exact Mass628.03
IUPAC Name2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2C#N)C(C)(C)C1
InChIInChI=1S/C29H23Cl3N4O2S2/c1-17-21(27(32)36(34-17)20-7-5-4-6-8-20)11-9-18-13-22-23(16-33)28(39-26(22)29(2,3)15-18)35-40(37,38)25-14-19(30)10-12-24(25)31/h4-14,35H,15H2,1-3H3/b11-9-
InChIKeyIEXGXKZUMKLGJC-LUAWRHEFSA-N
XLogP8.65
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.02
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]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

2-chloro-5-[[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]sulfamoyl]benzoic acid
CID 10886755
2-[3-chloro-2-(4-chlorophenyl)-4-oxoazetidin-1-yl]-5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10919201
5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-[(2E)-2-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]methyl]amino]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 11115194
5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10865347
2-amino-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
CID 10688559
2,4-dichloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methylbenzenesulfonamide
CID 166336393
2,5-dichloro-N-(2-ethyl-5-methylpyrazol-3-yl)benzenesulfonamide
CID 39854116
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
2-amino-4-chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzenesulfonamide
CID 61110212
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681
2-chloro-5-cyano-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 80696701
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide (CID 11814220) is 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C1=Cc2c(sc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2C#N)C(C)(C)C1.
What is the InChIKey of 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide?
The InChIKey is IEXGXKZUMKLGJC-LUAWRHEFSA-N. The full InChI is InChI=1S/C29H23Cl3N4O2S2/c1-17-21(27(32)36(34-17)20-7-5-4-6-8-20)11-9-18-13-22-23(16-33)28(39-26(22)29(2,3)15-18)35-40(37,38)25-14-19(30)10-12-24(25)31/h4-14,35H,15H2,1-3H3/b11-9-.
What are the key properties of 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide?
2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide has a molecular weight of 630.02 g/mol, XLogP of 8.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[5-[(Z)-2-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)ethenyl]-3-cyano-7,7-dimethyl-6H-1-benzothiophen-2-yl]benzenesulfonamide is sourced from PubChem (CID 11814220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).