1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea

C32H42N4O4S — CID 142677027

IUPAC1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
SMILESCCCCCN(Cc1ccccc1)C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C32H42N4O4S/c1-3-4-8-21-36(25-26-9-6-5-7-10-26)32(37)33-28-19-22-35(23-20-28)24-27-11-15-30(16-12-27)40-31-17-13-29(14-18-31)34-41(2,38)39/h5-7,9-18,28,34H,3-4,8,19-25H2,1-2H3,(H,33,37)
InChIKeyMYAJVBFCSCLOCQ-UHFFFAOYSA-N
MW578.78 g/mol
LogP6.22
Rot. Bonds13

About 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea

1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea (PubChem CID 142677027) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea.

Molecular Properties

Compound Name1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
PubChem CID142677027
Molecular FormulaC32H42N4O4S
Molecular Weight578.78 g/mol
Exact Mass578.29
IUPAC Name1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
SMILESCCCCCN(Cc1ccccc1)C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
InChIInChI=1S/C32H42N4O4S/c1-3-4-8-21-36(25-26-9-6-5-7-10-26)32(37)33-28-19-22-35(23-20-28)24-27-11-15-30(16-12-27)40-31-17-13-29(14-18-31)34-41(2,38)39/h5-7,9-18,28,34H,3-4,8,19-25H2,1-2H3,(H,33,37)
InChIKeyMYAJVBFCSCLOCQ-UHFFFAOYSA-N
XLogP6.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 56.22
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

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
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
N-[4-[4-[[4-(butylamino)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 58688850
1-butyl-1-(3-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676736
1-butyl-1-(3-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 142676654
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
CID 87244873
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)urea;hydrochloride
CID 67038281

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea?
The IUPAC name of 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea (CID 142677027) is 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea.
What is the SMILES notation for 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea?
The canonical SMILES for 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea is CCCCCN(Cc1ccccc1)C(=O)NC1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.
What is the InChIKey of 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea?
The InChIKey is MYAJVBFCSCLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-3-4-8-21-36(25-26-9-6-5-7-10-26)32(37)33-28-19-22-35(23-20-28)24-27-11-15-30(16-12-27)40-31-17-13-29(14-18-31)34-41(2,38)39/h5-7,9-18,28,34H,3-4,8,19-25H2,1-2H3,(H,33,37).
What are the key properties of 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea?
1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea has a molecular weight of 578.78 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea is sourced from PubChem (CID 142677027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).