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

C30H38N4O5S — CID 142676736

IUPAC1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1cccc(O)c1
InChIInChI=1S/C30H38N4O5S/c1-3-4-18-34(26-6-5-7-27(35)21-26)30(36)31-24-16-19-33(20-17-24)22-23-8-12-28(13-9-23)39-29-14-10-25(11-15-29)32-40(2,37)38/h5-15,21,24,32,35H,3-4,16-20,22H2,1-2H3,(H,31,36)
InChIKeyOTKKZISEIXKKQO-UHFFFAOYSA-N
MW566.72 g/mol
LogP5.54
Rot. Bonds11

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

1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 142676736) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
PubChem CID142676736
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1)c1cccc(O)c1
InChIInChI=1S/C30H38N4O5S/c1-3-4-18-34(26-6-5-7-27(35)21-26)30(36)31-24-16-19-33(20-17-24)22-23-8-12-28(13-9-23)39-29-14-10-25(11-15-29)32-40(2,37)38/h5-15,21,24,32,35H,3-4,16-20,22H2,1-2H3,(H,31,36)
InChIKeyOTKKZISEIXKKQO-UHFFFAOYSA-N
XLogP5.54
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-butyl-1-(3-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676654
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142677055
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677054
1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676997
1-butyl-1-(4-fluoro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142676777
1-butyl-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676694
1-butyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(2-oxo-1H-pyridin-4-yl)urea;hydrochloride
CID 141226491
1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677132
1-butyl-1-(3-cyano-4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142676685
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
CID 142676971
1-butyl-3-cyclopropyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038842
1-butyl-1-cyclopentyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676893

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 142676736) is 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-1-(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)c1cccc(O)c1.
What is the InChIKey of 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is OTKKZISEIXKKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-3-4-18-34(26-6-5-7-27(35)21-26)30(36)31-24-16-19-33(20-17-24)22-23-8-12-28(13-9-23)39-29-14-10-25(11-15-29)32-40(2,37)38/h5-15,21,24,32,35H,3-4,16-20,22H2,1-2H3,(H,31,36).
What are the key properties of 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?
1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 566.72 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 142676736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).