[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid

C31H35N3O5S — CID 141226474

IUPAC[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC#CCCc4ccccc4)C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C31H35N3O5S/c1-40(37,38)32-27-13-17-30(18-14-27)39-29-15-11-26(12-16-29)24-33-22-19-28(20-23-33)34(31(35)36)21-7-3-6-10-25-8-4-2-5-9-25/h2,4-5,8-9,11-18,28,32H,6,10,19-24H2,1H3,(H,35,36)
InChIKeyUDQQXLDLNQEUAY-UHFFFAOYSA-N
MW561.70 g/mol
LogP5.43
Rot. Bonds10

About [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid

[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid (PubChem CID 141226474) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid.

Molecular Properties

Compound Name[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid
PubChem CID141226474
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC#CCCc4ccccc4)C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C31H35N3O5S/c1-40(37,38)32-27-13-17-30(18-14-27)39-29-15-11-26(12-16-29)24-33-22-19-28(20-23-33)34(31(35)36)21-7-3-6-10-25-8-4-2-5-9-25/h2,4-5,8-9,11-18,28,32H,6,10,19-24H2,1H3,(H,35,36)
InChIKeyUDQQXLDLNQEUAY-UHFFFAOYSA-N
XLogP5.43
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride
CID 141226473
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
1,3-diethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67037814
1-benzyl-3-(cyclohexylmethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]thiourea;hydrochloride
CID 87408037
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
CID 87244873
1-but-3-ynyl-3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 87244883
1-benzyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-pentylurea
CID 142677027
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
3-tert-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037854

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid?
The IUPAC name of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid (CID 141226474) is [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid.
What is the SMILES notation for [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid?
The canonical SMILES for [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(CC#CCCc4ccccc4)C(=O)O)CC3)cc2)cc1.
What is the InChIKey of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid?
The InChIKey is UDQQXLDLNQEUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-40(37,38)32-27-13-17-30(18-14-27)39-29-15-11-26(12-16-29)24-33-22-19-28(20-23-33)34(31(35)36)21-7-3-6-10-25-8-4-2-5-9-25/h2,4-5,8-9,11-18,28,32H,6,10,19-24H2,1H3,(H,35,36).
What are the key properties of [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid?
[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid has a molecular weight of 561.70 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid is sourced from PubChem (CID 141226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).