3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea

C30H46N4O4S — CID 142676971

IUPAC3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
SMILESCCCCCN(CCCCC)C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C30H46N4O4S/c1-4-6-8-20-34(21-9-7-5-2)30(35)31-26-18-22-33(23-19-26)24-25-10-14-28(15-11-25)38-29-16-12-27(13-17-29)32-39(3,36)37/h10-17,26,32H,4-9,18-24H2,1-3H3,(H,31,35)
InChIKeySBRJGIZDXFVLSC-UHFFFAOYSA-N
MW558.79 g/mol
LogP6.21
Rot. Bonds15

About 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea

3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea (PubChem CID 142676971) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea.

Molecular Properties

Compound Name3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
PubChem CID142676971
Molecular FormulaC30H46N4O4S
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Name3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea
SMILESCCCCCN(CCCCC)C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C30H46N4O4S/c1-4-6-8-20-34(21-9-7-5-2)30(35)31-26-18-22-33(23-19-26)24-25-10-14-28(15-11-25)38-29-16-12-27(13-17-29)32-39(3,36)37/h10-17,26,32H,4-9,18-24H2,1-3H3,(H,31,35)
InChIKeySBRJGIZDXFVLSC-UHFFFAOYSA-N
XLogP6.21
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
CID 142677027
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
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142677055
1-butyl-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676694
1-butyl-1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677054
1-butyl-1-(2,6-difluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677132
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)urea;hydrochloride
CID 67038281
1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676736
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
1-butyl-1-(4-chloro-3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676997
1-butyl-1-(3-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676654

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea?
The IUPAC name of 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea (CID 142676971) is 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea.
What is the SMILES notation for 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea?
The canonical SMILES for 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea is CCCCCN(CCCCC)C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea?
The InChIKey is SBRJGIZDXFVLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-4-6-8-20-34(21-9-7-5-2)30(35)31-26-18-22-33(23-19-26)24-25-10-14-28(15-11-25)38-29-16-12-27(13-17-29)32-39(3,36)37/h10-17,26,32H,4-9,18-24H2,1-3H3,(H,31,35).
What are the key properties of 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea?
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea has a molecular weight of 558.79 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1,1-dipentylurea is sourced from PubChem (CID 142676971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).