8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C25H20ClN5O4S — CID 22291755

IUPAC8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)nc1
InChIInChI=1S/C25H20ClN5O4S/c1-36(34,35)16-9-11-21(28-13-16)31-23-18(22(30-31)24(27)32)10-7-14-6-8-15(12-19(14)23)29-25(33)17-4-2-3-5-20(17)26/h2-6,8-9,11-13H,7,10H2,1H3,(H2,27,32)(H,29,33)
InChIKeyOPAPJZCQZPDMOM-UHFFFAOYSA-N
MW521.99 g/mol
LogP3.44
Rot. Bonds5

About 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291755) has the molecular formula C25H20ClN5O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291755
Molecular FormulaC25H20ClN5O4S
Molecular Weight521.99 g/mol
Exact Mass521.09
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)nc1
InChIInChI=1S/C25H20ClN5O4S/c1-36(34,35)16-9-11-21(28-13-16)31-23-18(22(30-31)24(27)32)10-7-14-6-8-15(12-19(14)23)29-25(33)17-4-2-3-5-20(17)26/h2-6,8-9,11-13H,7,10H2,1H3,(H2,27,32)(H,29,33)
InChIKeyOPAPJZCQZPDMOM-UHFFFAOYSA-N
XLogP3.44
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.99
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291755) is 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)nc1.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is OPAPJZCQZPDMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4S/c1-36(34,35)16-9-11-21(28-13-16)31-23-18(22(30-31)24(27)32)10-7-14-6-8-15(12-19(14)23)29-25(33)17-4-2-3-5-20(17)26/h2-6,8-9,11-13H,7,10H2,1H3,(H2,27,32)(H,29,33).
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 521.99 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorobenzoyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).