8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H20ClFN4O3S — CID 10142873

IUPAC8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCS(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c1
InChIInChI=1S/C26H20ClFN4O3S/c1-36(35)18-9-11-22(27)21(13-18)26(34)30-16-6-2-14-3-10-19-23(25(29)33)31-32(24(19)20(14)12-16)17-7-4-15(28)5-8-17/h2,4-9,11-13H,3,10H2,1H3,(H2,29,33)(H,30,34)
InChIKeyCURJHTMDMWLQEO-UHFFFAOYSA-N
MW522.99 g/mol
LogP4.52
Rot. Bonds5

About 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10142873) has the molecular formula C26H20ClFN4O3S and a molecular weight of 522.99 g/mol. Its IUPAC name is 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10142873
Molecular FormulaC26H20ClFN4O3S
Molecular Weight522.99 g/mol
Exact Mass522.09
IUPAC Name8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCS(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c1
InChIInChI=1S/C26H20ClFN4O3S/c1-36(35)18-9-11-22(27)21(13-18)26(34)30-16-6-2-14-3-10-19-23(25(29)33)31-32(24(19)20(14)12-16)17-7-4-15(28)5-8-17/h2,4-9,11-13H,3,10H2,1H3,(H2,29,33)(H,30,34)
InChIKeyCURJHTMDMWLQEO-UHFFFAOYSA-N
XLogP4.52
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10142873) is 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CS(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c1.
What is the InChIKey of 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is CURJHTMDMWLQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O3S/c1-36(35)18-9-11-22(27)21(13-18)26(34)30-16-6-2-14-3-10-19-23(25(29)33)31-32(24(19)20(14)12-16)17-7-4-15(28)5-8-17/h2,4-9,11-13H,3,10H2,1H3,(H2,29,33)(H,30,34).
What are the key properties of 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-5-methylsulfinylbenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10142873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).