1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride

C33H41Cl2N5O4S — CID 67038505

About 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride

1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride (PubChem CID 67038505) has the molecular formula C33H41Cl2N5O4S and a molecular weight of 674.70 g/mol. Its IUPAC name is 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride.

Molecular Properties

• Compound Name: 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride
• PubChem CID: 67038505
• Molecular Formula: C33H41Cl2N5O4S
• Molecular Weight: 674.70 g/mol
• Exact Mass: 673.23
• IUPAC Name: 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride
• SMILES: CCCCN(C(=O)Nc1ccc2ncccc2c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C33H39N5O4S.2ClH/c1-3-4-20-38(33(39)35-28-11-16-32-26(23-28)6-5-19-34-32)29-17-21-37(22-18-29)24-25-7-12-30(13-8-25)42-31-14-9-27(10-15-31)36-43(2,40)41;;/h5-16,19,23,29,36H,3-4,17-18,20-22,24H2,1-2H3,(H,35,39);2*1H
• InChIKey: RBIAVQSXFFPZGX-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride?

The IUPAC name of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride (CID 67038505) is 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride.

What is the SMILES notation for 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride?

The canonical SMILES for 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride is CCCCN(C(=O)Nc1ccc2ncccc2c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.Cl.Cl.

What is the InChIKey of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride?

The InChIKey is RBIAVQSXFFPZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S.2ClH/c1-3-4-20-38(33(39)35-28-11-16-32-26(23-28)6-5-19-34-32)29-17-21-37(22-18-29)24-25-7-12-30(13-8-25)42-31-14-9-27(10-15-31)36-43(2,40)41;;/h5-16,19,23,29,36H,3-4,17-18,20-22,24H2,1-2H3,(H,35,39);2*1H.

What are the key properties of 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride?

1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride has a molecular weight of 674.70 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-quinolin-6-ylurea;dihydrochloride is sourced from PubChem (CID 67038505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).