1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C30H37ClN4O5S — CID 142676997

About 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 142676997) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• PubChem CID: 142676997
• Molecular Formula: C30H37ClN4O5S
• Molecular Weight: 601.17 g/mol
• Exact Mass: 600.22
• IUPAC Name: 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• SMILES: CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(Cl)c(O)c1
• InChI: InChI=1S/C30H37ClN4O5S/c1-3-4-17-35(25-9-14-28(31)29(36)20-25)30(37)32-23-15-18-34(19-16-23)21-22-5-10-26(11-6-22)40-27-12-7-24(8-13-27)33-41(2,38)39/h5-14,20,23,33,36H,3-4,15-19,21H2,1-2H3,(H,32,37)
• InChIKey: IOEQGGLJBBUEBQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.17
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 142676997) is 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1ccc(Cl)c(O)c1.

What is the InChIKey of 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The InChIKey is IOEQGGLJBBUEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O5S/c1-3-4-17-35(25-9-14-28(31)29(36)20-25)30(37)32-23-15-18-34(19-16-23)21-22-5-10-26(11-6-22)40-27-12-7-24(8-13-27)33-41(2,38)39/h5-14,20,23,33,36H,3-4,15-19,21H2,1-2H3,(H,32,37).

What are the key properties of 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 601.17 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 142676997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).