1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride

C27H33ClN4O5S — CID 87244873

IUPAC1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)NOCc4ccccc4)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H32N4O5S.ClH/c1-37(33,34)30-24-9-13-26(14-10-24)36-25-11-7-21(8-12-25)19-31-17-15-23(16-18-31)28-27(32)29-35-20-22-5-3-2-4-6-22;/h2-14,23,30H,15-20H2,1H3,(H2,28,29,32);1H
InChIKeyDJDIJTBAJCQKOF-UHFFFAOYSA-N
MW561.10 g/mol
LogP4.67
Rot. Bonds10

About 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride

1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride (PubChem CID 87244873) has the molecular formula C27H33ClN4O5S and a molecular weight of 561.10 g/mol. Its IUPAC name is 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
PubChem CID87244873
Molecular FormulaC27H33ClN4O5S
Molecular Weight561.10 g/mol
Exact Mass560.19
IUPAC Name1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)NOCc4ccccc4)CC3)cc2)cc1.Cl
InChIInChI=1S/C27H32N4O5S.ClH/c1-37(33,34)30-24-9-13-26(14-10-24)36-25-11-7-21(8-12-25)19-31-17-15-23(16-18-31)28-27(32)29-35-20-22-5-3-2-4-6-22;/h2-14,23,30H,15-20H2,1H3,(H2,28,29,32);1H
InChIKeyDJDIJTBAJCQKOF-UHFFFAOYSA-N
XLogP4.67
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.10
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
1-(2-hydroxybutyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037896
1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
CID 142677027
1-(2-cyclohexylethyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038433
3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-1-phenylurea
CID 142688676
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
3-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]propanamide;hydrochloride
CID 67038765
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)-1-phenylurea
CID 66814164

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride?
The IUPAC name of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride (CID 87244873) is 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride.
What is the SMILES notation for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride?
The canonical SMILES for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(NC(=O)NOCc4ccccc4)CC3)cc2)cc1.Cl.
What is the InChIKey of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride?
The InChIKey is DJDIJTBAJCQKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S.ClH/c1-37(33,34)30-24-9-13-26(14-10-24)36-25-11-7-21(8-12-25)19-31-17-15-23(16-18-31)28-27(32)29-35-20-22-5-3-2-4-6-22;/h2-14,23,30H,15-20H2,1H3,(H2,28,29,32);1H.
What are the key properties of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride?
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride has a molecular weight of 561.10 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride is sourced from PubChem (CID 87244873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).