N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride

C33H36ClFN4O4S2 — CID 142688546

About N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride (PubChem CID 142688546) has the molecular formula C33H36ClFN4O4S2 and a molecular weight of 671.26 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride
• PubChem CID: 142688546
• Molecular Formula: C33H36ClFN4O4S2
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.19
• IUPAC Name: N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride
• SMILES: CSc1cccc(NC2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1C(=O)Nc1ccc(F)cc1.Cl
• InChI: InChI=1S/C33H35FN4O4S2.ClH/c1-43-31-5-3-4-30(32(31)33(39)36-25-10-8-24(34)9-11-25)35-26-18-20-38(21-19-26)22-23-6-14-28(15-7-23)42-29-16-12-27(13-17-29)37-44(2,40)41;/h3-17,26,35,37H,18-22H2,1-2H3,(H,36,39);1H
• InChIKey: NGTNDMUHXMKUNQ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride?

The IUPAC name of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride (CID 142688546) is N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride.

What is the SMILES notation for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride?

The canonical SMILES for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride is CSc1cccc(NC2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)c1C(=O)Nc1ccc(F)cc1.Cl.

What is the InChIKey of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride?

The InChIKey is NGTNDMUHXMKUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S2.ClH/c1-43-31-5-3-4-30(32(31)33(39)36-25-10-8-24(34)9-11-25)35-26-18-20-38(21-19-26)22-23-6-14-28(15-7-23)42-29-16-12-27(13-17-29)37-44(2,40)41;/h3-17,26,35,37H,18-22H2,1-2H3,(H,36,39);1H.

What are the key properties of N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride?

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride has a molecular weight of 671.26 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 142688546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).