benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate

C34H43N3O4S — CID 18345148

IUPACbenzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C)S(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H43N3O4S/c1-3-37(34(38)41-26-27-13-7-4-8-14-27)30-19-21-36(22-20-30)25-29-23-31(24-33(29)28-15-9-5-10-16-28)35(2)42(39,40)32-17-11-6-12-18-32/h4-18,29-31,33H,3,19-26H2,1-2H3
InChIKeyQQWNKNXMEYRLKJ-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.99
Rot. Bonds10

About benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate

benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 18345148) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
PubChem CID18345148
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Namebenzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C)S(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H43N3O4S/c1-3-37(34(38)41-26-27-13-7-4-8-14-27)30-19-21-36(22-20-30)25-29-23-31(24-33(29)28-15-9-5-10-16-28)35(2)42(39,40)32-17-11-6-12-18-32/h4-18,29-31,33H,3,19-26H2,1-2H3
InChIKeyQQWNKNXMEYRLKJ-UHFFFAOYSA-N
XLogP5.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
CID 18345168
N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
CID 70032518
(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-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
CID 70157140
benzyl N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate;benzyl N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 90747890
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate (CID 18345148) is benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCN(CC2CC(N(C)S(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is QQWNKNXMEYRLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-3-37(34(38)41-26-27-13-7-4-8-14-27)30-19-21-36(22-20-30)25-29-23-31(24-33(29)28-15-9-5-10-16-28)35(2)42(39,40)32-17-11-6-12-18-32/h4-18,29-31,33H,3,19-26H2,1-2H3.
What are the key properties of benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate?
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 589.80 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 18345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).