N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C22H30ClFN6O3S — CID 146517729

About N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 146517729) has the molecular formula C22H30ClFN6O3S and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• PubChem CID: 146517729
• Molecular Formula: C22H30ClFN6O3S
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
• SMILES: C[C@H]1CN(Cc2ccc(Cl)c(N3CCC(F)CC3)c2)CCN1C(=O)n1ccc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C22H30ClFN6O3S/c1-16-14-27(11-12-29(16)22(31)30-10-7-21(25-30)26-34(2,32)33)15-17-3-4-19(23)20(13-17)28-8-5-18(24)6-9-28/h3-4,7,10,13,16,18H,5-6,8-9,11-12,14-15H2,1-2H3,(H,25,26)/t16-/m0/s1
• InChIKey: RUVHRPNUWUTJMI-INIZCTEOSA-N
• XLogP: 3.02
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The IUPAC name of N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 146517729) is N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is C[C@H]1CN(Cc2ccc(Cl)c(N3CCC(F)CC3)c2)CCN1C(=O)n1ccc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

The InChIKey is RUVHRPNUWUTJMI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClFN6O3S/c1-16-14-27(11-12-29(16)22(31)30-10-7-21(25-30)26-34(2,32)33)15-17-3-4-19(23)20(13-17)28-8-5-18(24)6-9-28/h3-4,7,10,13,16,18H,5-6,8-9,11-12,14-15H2,1-2H3,(H,25,26)/t16-/m0/s1.

What are the key properties of N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?

N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 513.04 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 146517729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).