8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C31H31ClN6O4S — CID 22291463

About 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291463) has the molecular formula C31H31ClN6O4S and a molecular weight of 619.15 g/mol. Its IUPAC name is 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291463
• Molecular Formula: C31H31ClN6O4S
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.18
• IUPAC Name: 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(S(C)(=O)=O)cc3)CC4)c2)CC1
• InChI: InChI=1S/C31H31ClN6O4S/c1-36-13-15-37(16-14-36)22-8-12-27(32)26(18-22)31(40)34-20-5-3-19-4-11-24-28(30(33)39)35-38(29(24)25(19)17-20)21-6-9-23(10-7-21)43(2,41)42/h3,5-10,12,17-18H,4,11,13-16H2,1-2H3,(H2,33,39)(H,34,40)
• InChIKey: JNXLWRXEAUNWCS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291463) is 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(S(C)(=O)=O)cc3)CC4)c2)CC1.

What is the InChIKey of 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is JNXLWRXEAUNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4S/c1-36-13-15-37(16-14-36)22-8-12-27(32)26(18-22)31(40)34-20-5-3-19-4-11-24-28(30(33)39)35-38(29(24)25(19)17-20)21-6-9-23(10-7-21)43(2,41)42/h3,5-10,12,17-18H,4,11,13-16H2,1-2H3,(H2,33,39)(H,34,40).

What are the key properties of 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 619.15 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-chloro-5-(4-methylpiperazin-1-yl)benzoyl]amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).