2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone

C14H17NO5S — CID 64636417

IUPAC2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5S/c16-14(12-6-3-7-13(8-12)15(17)18)10-21(19,20)9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2
InChIKeyRSZTYAKTCJYMIZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.38
Rot. Bonds6

About 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone

2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone (PubChem CID 64636417) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone
PubChem CID64636417
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5S/c16-14(12-6-3-7-13(8-12)15(17)18)10-21(19,20)9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2
InChIKeyRSZTYAKTCJYMIZ-UHFFFAOYSA-N
XLogP2.38
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
CID 64635990
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
1-(2-amino-2,4,5,6,7,7a-hexahydro-1-benzothiophen-3-yl)-3-(3-nitrophenyl)propane-1,3-dione
CID 171935687
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
3-cyclohexyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 117071464
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone (CID 64636417) is 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone is O=C(CS(=O)(=O)CC1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone?
The InChIKey is RSZTYAKTCJYMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-14(12-6-3-7-13(8-12)15(17)18)10-21(19,20)9-11-4-1-2-5-11/h3,6-8,11H,1-2,4-5,9-10H2.
What are the key properties of 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone?
2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone has a molecular weight of 311.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfonyl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 64636417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).