N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide

C27H30ClN7O3S — CID 163248014

About N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide (PubChem CID 163248014) has the molecular formula C27H30ClN7O3S and a molecular weight of 568.10 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide
• PubChem CID: 163248014
• Molecular Formula: C27H30ClN7O3S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide
• SMILES: CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cn[nH]c2)nc1-c1ccccc1C
• InChI: InChI=1S/C27H30ClN7O3S/c1-4-20-25(21-9-6-5-8-18(21)2)31-27(33-39(36,37)19-16-29-30-17-19)32-26(20)38-23-11-7-10-22(24(23)28)35-14-12-34(3)13-15-35/h5-11,16-17H,4,12-15H2,1-3H3,(H,29,30)(H,31,32,33)
• InChIKey: BPOZQSHDJWGZMN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide?

The IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide (CID 163248014) is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide?

The canonical SMILES for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide is CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cn[nH]c2)nc1-c1ccccc1C.

What is the InChIKey of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide?

The InChIKey is BPOZQSHDJWGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3S/c1-4-20-25(21-9-6-5-8-18(21)2)31-27(33-39(36,37)19-16-29-30-17-19)32-26(20)38-23-11-7-10-22(24(23)28)35-14-12-34(3)13-15-35/h5-11,16-17H,4,12-15H2,1-3H3,(H,29,30)(H,31,32,33).

What are the key properties of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide?

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide has a molecular weight of 568.10 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-ethyl-6-(2-methylphenyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 163248014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).