3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride

C32H42ClN5O5S — CID 67038653

About 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride

3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride (PubChem CID 67038653) has the molecular formula C32H42ClN5O5S and a molecular weight of 644.24 g/mol. Its IUPAC name is 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride
• PubChem CID: 67038653
• Molecular Formula: C32H42ClN5O5S
• Molecular Weight: 644.24 g/mol
• Exact Mass: 643.26
• IUPAC Name: 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride
• SMILES: CCCCN(C(=O)Nc1cccc(C(=O)NC)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl
• InChI: InChI=1S/C32H41N5O5S.ClH/c1-4-5-19-37(32(39)34-27-8-6-7-25(22-27)31(38)33-2)28-17-20-36(21-18-28)23-24-9-13-29(14-10-24)42-30-15-11-26(12-16-30)35-43(3,40)41;/h6-16,22,28,35H,4-5,17-21,23H2,1-3H3,(H,33,38)(H,34,39);1H
• InChIKey: HYWFEDSXRIEHBI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.24
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride?

The IUPAC name of 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride (CID 67038653) is 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride?

The canonical SMILES for 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride is CCCCN(C(=O)Nc1cccc(C(=O)NC)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.

What is the InChIKey of 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride?

The InChIKey is HYWFEDSXRIEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O5S.ClH/c1-4-5-19-37(32(39)34-27-8-6-7-25(22-27)31(38)33-2)28-17-20-36(21-18-28)23-24-9-13-29(14-10-24)42-30-15-11-26(12-16-30)35-43(3,40)41;/h6-16,22,28,35H,4-5,17-21,23H2,1-3H3,(H,33,38)(H,34,39);1H.

What are the key properties of 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride?

3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride has a molecular weight of 644.24 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 67038653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).