1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea

C34H43N5O5S — CID 18345122

IUPAC1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(NOO)cc1)C1CCN(CC2CC(NS(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H43N5O5S/c1-2-19-39(34(40)35-24-26-13-15-29(16-14-26)36-44-41)31-17-20-38(21-18-31)25-28-22-30(23-33(28)27-9-5-3-6-10-27)37-45(42,43)32-11-7-4-8-12-32/h2-16,28,30-31,33,36-37,41H,1,17-25H2,(H,35,40)
InChIKeyCXDOPTXADXDFPQ-UHFFFAOYSA-N
MW633.82 g/mol
LogP5.21
Rot. Bonds13

About 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea

1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea (PubChem CID 18345122) has the molecular formula C34H43N5O5S and a molecular weight of 633.82 g/mol. Its IUPAC name is 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
PubChem CID18345122
Molecular FormulaC34H43N5O5S
Molecular Weight633.82 g/mol
Exact Mass633.30
IUPAC Name1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(NOO)cc1)C1CCN(CC2CC(NS(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H43N5O5S/c1-2-19-39(34(40)35-24-26-13-15-29(16-14-26)36-44-41)31-17-20-38(21-18-31)25-28-22-30(23-33(28)27-9-5-3-6-10-27)37-45(42,43)32-11-7-4-8-12-32/h2-16,28,30-31,33,36-37,41H,1,17-25H2,(H,35,40)
InChIKeyCXDOPTXADXDFPQ-UHFFFAOYSA-N
XLogP5.21
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18345135
N-[1-[[(1S,2S)-4-[acetyl(cyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-2-[4-(hydroperoxyamino)phenoxy]-N-prop-2-enylacetamide
CID 59925474
N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
CID 91499440
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158881626
1-[1-[[(3R,4R)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 141246194
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032730
1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 143836411

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea?
The IUPAC name of 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea (CID 18345122) is 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(NOO)cc1)C1CCN(CC2CC(NS(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1.
What is the InChIKey of 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea?
The InChIKey is CXDOPTXADXDFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5S/c1-2-19-39(34(40)35-24-26-13-15-29(16-14-26)36-44-41)31-17-20-38(21-18-31)25-28-22-30(23-33(28)27-9-5-3-6-10-27)37-45(42,43)32-11-7-4-8-12-32/h2-16,28,30-31,33,36-37,41H,1,17-25H2,(H,35,40).
What are the key properties of 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea?
1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea has a molecular weight of 633.82 g/mol, XLogP of 5.21, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 18345122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).