2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone

C30H37ClN6O4S — CID 58440481

About 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone

2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone (PubChem CID 58440481) has the molecular formula C30H37ClN6O4S and a molecular weight of 613.18 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone
• PubChem CID: 58440481
• Molecular Formula: C30H37ClN6O4S
• Molecular Weight: 613.18 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone
• SMILES: CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cccc(Cl)c3)CC4)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C30H37ClN6O4S/c1-35-11-13-36(14-12-35)23-5-6-25(28(18-23)32-22-8-15-41-16-9-22)30(38)19-29-26-20-37(10-7-27(26)33-34-29)42(39,40)24-4-2-3-21(31)17-24/h2-6,17-18,22,32H,7-16,19-20H2,1H3,(H,33,34)
• InChIKey: KDPKUHJJJDEPMK-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone?

The IUPAC name of 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone (CID 58440481) is 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone.

What is the SMILES notation for 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone?

The canonical SMILES for 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone is CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cccc(Cl)c3)CC4)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone?

The InChIKey is KDPKUHJJJDEPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O4S/c1-35-11-13-36(14-12-35)23-5-6-25(28(18-23)32-22-8-15-41-16-9-22)30(38)19-29-26-20-37(10-7-27(26)33-34-29)42(39,40)24-4-2-3-21(31)17-24/h2-6,17-18,22,32H,7-16,19-20H2,1H3,(H,33,34).

What are the key properties of 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone?

2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone has a molecular weight of 613.18 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 58440481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).