5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide

C22H18Cl2N3O3PS — CID 167046190

IUPAC5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3ccc(C4=CCC=CC=C4)cc32)cc1P
InChIInChI=1S/C22H18Cl2N3O3PS/c1-32(29,30)26-22(28)16-11-17(23)19(12-20(16)31)27-18-10-14(8-9-15(18)21(24)25-27)13-6-4-2-3-5-7-13/h2-4,6-12H,5,31H2,1H3,(H,26,28)
InChIKeyHPLJLMQKWIJMEQ-UHFFFAOYSA-N
MW506.35 g/mol
LogP4.42
Rot. Bonds4

About 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide

5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide (PubChem CID 167046190) has the molecular formula C22H18Cl2N3O3PS and a molecular weight of 506.35 g/mol. Its IUPAC name is 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide
PubChem CID167046190
Molecular FormulaC22H18Cl2N3O3PS
Molecular Weight506.35 g/mol
Exact Mass505.02
IUPAC Name5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3ccc(C4=CCC=CC=C4)cc32)cc1P
InChIInChI=1S/C22H18Cl2N3O3PS/c1-32(29,30)26-22(28)16-11-17(23)19(12-20(16)31)27-18-10-14(8-9-15(18)21(24)25-27)13-6-4-2-3-5-7-13/h2-4,6-12H,5,31H2,1H3,(H,26,28)
InChIKeyHPLJLMQKWIJMEQ-UHFFFAOYSA-N
XLogP4.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide 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

5-chloro-4-[3-chloro-5-(3-methylphenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 122458653
5-chloro-4-[5-(4-chloro-2-fluorophenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137632548
5-chloro-4-[3-chloro-5-(3-chloro-2-fluorophenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137636977
5-chloro-4-[3-chloro-5-(2,5-difluorophenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137637389
5-chloro-4-[5-(3-chlorophenyl)-3-fluoroindazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137637515
5-chloro-2-fluoro-4-[3-fluoro-5-(2-methylphenyl)indazol-1-yl]-N-methylsulfonylbenzamide
CID 137639538
5-chloro-4-[3-chloro-5-(3,4,5-trifluorophenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137642297
5-chloro-4-[3-chloro-5-(4-chloro-3-fluorophenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137645311
5-chloro-4-[5-(3-chlorophenyl)indazol-1-yl]-2-fluoro-N-methylsulfonylbenzamide
CID 137655495
5-chloro-2-fluoro-4-[3-fluoro-5-(3-fluorophenyl)indazol-1-yl]-N-methylsulfonylbenzamide
CID 137658700
5-chloro-2-fluoro-4-[3-fluoro-5-(3-methylphenyl)indazol-1-yl]-N-methylsulfonylbenzamide
CID 137661415
4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 59632538

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide?
The IUPAC name of 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide (CID 167046190) is 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide.
What is the SMILES notation for 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide?
The canonical SMILES for 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3ccc(C4=CCC=CC=C4)cc32)cc1P.
What is the InChIKey of 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide?
The InChIKey is HPLJLMQKWIJMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N3O3PS/c1-32(29,30)26-22(28)16-11-17(23)19(12-20(16)31)27-18-10-14(8-9-15(18)21(24)25-27)13-6-4-2-3-5-7-13/h2-4,6-12H,5,31H2,1H3,(H,26,28).
What are the key properties of 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide?
5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide has a molecular weight of 506.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-chloro-6-cyclohepta-1,4,6-trien-1-ylindazol-1-yl)-N-methylsulfonyl-2-phosphanylbenzamide is sourced from PubChem (CID 167046190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).