1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea

C34H44N4O3S — CID 142033580

IUPAC1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CC(NS(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H44N4O3S/c1-2-20-38(34(39)35-25-27-12-6-3-7-13-27)31-18-21-37(22-19-31)26-29-23-30(24-33(29)28-14-8-4-9-15-28)36-42(40,41)32-16-10-5-11-17-32/h3-17,29-31,33,36H,2,18-26H2,1H3,(H,35,39)/t29-,30?,33?/m1/s1
InChIKeyVMDRZHPQPBGJHZ-YFQFGRJJSA-N
MW588.82 g/mol
LogP5.61
Rot. Bonds11

About 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea

1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea (PubChem CID 142033580) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea.

Molecular Properties

Compound Name1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
PubChem CID142033580
Molecular FormulaC34H44N4O3S
Molecular Weight588.82 g/mol
Exact Mass588.31
IUPAC Name1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
SMILESCCCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CC(NS(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H44N4O3S/c1-2-20-38(34(39)35-25-27-12-6-3-7-13-27)31-18-21-37(22-19-31)26-29-23-30(24-33(29)28-14-8-4-9-15-28)36-42(40,41)32-16-10-5-11-17-32/h3-17,29-31,33,36H,2,18-26H2,1H3,(H,35,39)/t29-,30?,33?/m1/s1
InChIKeyVMDRZHPQPBGJHZ-YFQFGRJJSA-N
XLogP5.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
CID 18345122
N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
CID 70159263
2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
CID 142033219
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
benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
CID 142033558
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
CID 70032518
N-[[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]methyl]acetamide;hydrochloride
CID 42913093
1-(1-benzylpiperidin-4-yl)-3-(cyclohexylmethyl)-1-propylurea
CID 141100611
2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458244
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzyl N-[1-[[(1S,2S)-4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-propylcarbamate;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-4-chloro-N-methylbenzamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-3-fluoro-N-methylbenzamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-2-phenylacetamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-3-(trifluoromethyl)benzamide;cyclohexylmethyl N-[1-[[(1S,2S)-4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-propylcarbamate
CID 158552902

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea?
The IUPAC name of 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea (CID 142033580) is 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea.
What is the SMILES notation for 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea?
The canonical SMILES for 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea is CCCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CC(NS(=O)(=O)c3ccccc3)CC2c2ccccc2)CC1.
What is the InChIKey of 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea?
The InChIKey is VMDRZHPQPBGJHZ-YFQFGRJJSA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-2-20-38(34(39)35-25-27-12-6-3-7-13-27)31-18-21-37(22-19-31)26-29-23-30(24-33(29)28-14-8-4-9-15-28)36-42(40,41)32-16-10-5-11-17-32/h3-17,29-31,33,36H,2,18-26H2,1H3,(H,35,39)/t29-,30?,33?/m1/s1.
What are the key properties of 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea?
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea has a molecular weight of 588.82 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea is sourced from PubChem (CID 142033580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).