[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide

C13H18N2O5S — CID 65002601

IUPAC[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2cccc([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C13H18N2O5S/c14-21(18,19)10-13(6-1-2-7-13)9-20-12-5-3-4-11(8-12)15(16)17/h3-5,8H,1-2,6-7,9-10H2,(H2,14,18,19)
InChIKeyJBBLQHRJLDZOAN-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.82
Rot. Bonds6

About [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide

[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide (PubChem CID 65002601) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide.

Molecular Properties

Compound Name[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
PubChem CID65002601
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2cccc([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C13H18N2O5S/c14-21(18,19)10-13(6-1-2-7-13)9-20-12-5-3-4-11(8-12)15(16)17/h3-5,8H,1-2,6-7,9-10H2,(H2,14,18,19)
InChIKeyJBBLQHRJLDZOAN-UHFFFAOYSA-N
XLogP1.82
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002898
[1-[(3-chlorophenoxy)methyl]cycloheptyl]methanesulfonamide
CID 65010191
[1-[(4-chlorophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002799
[1-[(4-chloro-3-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65003191
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
CID 64999478
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
[1-[(3-methylphenoxy)methyl]cycloheptyl]methanesulfonyl chloride
CID 65009941
[1-[(3-fluorophenoxy)methyl]cycloheptyl]methanesulfonyl chloride
CID 65010038

Frequently Asked Questions

What is the IUPAC name of [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
The IUPAC name of [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide (CID 65002601) is [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide.
What is the SMILES notation for [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
The canonical SMILES for [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide is NS(=O)(=O)CC1(COc2cccc([N+](=O)[O-])c2)CCCC1.
What is the InChIKey of [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
The InChIKey is JBBLQHRJLDZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c14-21(18,19)10-13(6-1-2-7-13)9-20-12-5-3-4-11(8-12)15(16)17/h3-5,8H,1-2,6-7,9-10H2,(H2,14,18,19).
What are the key properties of [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide is sourced from PubChem (CID 65002601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).