N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C29H29ClN8O6S — CID 18459824

About N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 18459824) has the molecular formula C29H29ClN8O6S and a molecular weight of 653.12 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 18459824
• Molecular Formula: C29H29ClN8O6S
• Molecular Weight: 653.12 g/mol
• Exact Mass: 652.16
• IUPAC Name: N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
• SMILES: CC(NC(=O)CC1CN(C(=O)NS(=O)(=O)c2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29ClN8O6S/c1-19(20-7-8-23-24(13-20)44-18-43-23)32-27(39)14-21-16-36(29(40)35-45(41,42)22-5-3-2-4-6-22)11-12-38(21)26-15-25(30)33-28(34-26)37-10-9-31-17-37/h2-10,13,15,17,19,21H,11-12,14,16,18H2,1H3,(H,32,39)(H,35,40)
• InChIKey: YJIWFHYRTCIOSQ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 160.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.12
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 18459824) is N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is CC(NC(=O)CC1CN(C(=O)NS(=O)(=O)c2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

The InChIKey is YJIWFHYRTCIOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O6S/c1-19(20-7-8-23-24(13-20)44-18-43-23)32-27(39)14-21-16-36(29(40)35-45(41,42)22-5-3-2-4-6-22)11-12-38(21)26-15-25(30)33-28(34-26)37-10-9-31-17-37/h2-10,13,15,17,19,21H,11-12,14,16,18H2,1H3,(H,32,39)(H,35,40).

What are the key properties of N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?

N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 653.12 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 18459824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).