1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea

C16H22N2O3S — CID 86802266

IUPAC1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H22N2O3S/c1-12(2)11-17-16(19)18-13-7-9-15(10-8-13)22(20,21)14-5-3-4-6-14/h7-10,14H,1,3-6,11H2,2H3,(H2,17,18,19)
InChIKeyICRLUNPDXVSMCS-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.10
Rot. Bonds5

About 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea

1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea (PubChem CID 86802266) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea
PubChem CID86802266
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea
SMILESC=C(C)CNC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H22N2O3S/c1-12(2)11-17-16(19)18-13-7-9-15(10-8-13)22(20,21)14-5-3-4-6-14/h7-10,14H,1,3-6,11H2,2H3,(H2,17,18,19)
InChIKeyICRLUNPDXVSMCS-UHFFFAOYSA-N
XLogP3.10
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclopentylsulfonylphenyl)butanamide
CID 110778666
1-[(4-chlorophenyl)methyl]-3-(4-cyclopropylsulfonylphenyl)urea
CID 156824669
3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122075899
N-(4-cyclopentylsulfonylphenyl)-2-(cyclopropylmethoxy)propanamide
CID 86847260
N-(4-cyclopentylsulfonylphenyl)-3-phenylbutanamide
CID 42957046
2-(4-bromophenyl)sulfanyl-N-(4-cyclopentylsulfonylphenyl)acetamide
CID 39178437
1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
CID 110775358
1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943653
2-(4-cyclopentylsulfonylanilino)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55898501
N-(4-cyclopentylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55610639
N-(4-cyclopentylsulfonylphenyl)pyrazine-2-carboxamide
CID 39179415
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea?
The IUPAC name of 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea (CID 86802266) is 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea?
The canonical SMILES for 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea is C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea?
The InChIKey is ICRLUNPDXVSMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(2)11-17-16(19)18-13-7-9-15(10-8-13)22(20,21)14-5-3-4-6-14/h7-10,14H,1,3-6,11H2,2H3,(H2,17,18,19).
What are the key properties of 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea?
1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea has a molecular weight of 322.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 86802266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).