[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide

C13H18N2O5S — CID 65002898

IUPAC[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C13H18N2O5S/c14-21(18,19)10-13(7-1-2-8-13)9-20-12-5-3-11(4-6-12)15(16)17/h3-6H,1-2,7-10H2,(H2,14,18,19)
InChIKeyQBJXWTRCWOSIRJ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.82
Rot. Bonds6

About [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide

[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide (PubChem CID 65002898) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide.

Molecular Properties

Compound Name[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
PubChem CID65002898
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C13H18N2O5S/c14-21(18,19)10-13(7-1-2-8-13)9-20-12-5-3-11(4-6-12)15(16)17/h3-6H,1-2,7-10H2,(H2,14,18,19)
InChIKeyQBJXWTRCWOSIRJ-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-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002601
[1-(phenoxymethyl)cyclohexyl]methanesulfonamide
CID 65006602
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 82727324
[1-[(2-cyanophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002803
[1-[(1-methylpyrazol-4-yl)oxymethyl]cyclopentyl]methanesulfonamide
CID 116793915
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
CID 65007179
[1-[(2,3-dichlorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65006606
[1-[(2,3-difluorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65007096
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819
[1-(imidazo[1,2-b]pyridazin-6-yloxymethyl)cyclopentyl]methanesulfonamide;hydrochloride
CID 19879188
[1-[(4-chloro-2-methylphenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65006703
[1-[2-(4-nitrophenoxy)ethylamino]cyclopentyl]methanol
CID 62518469

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
The IUPAC name of [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide (CID 65002898) is [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide.
What is the SMILES notation for [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
The canonical SMILES for [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide is NS(=O)(=O)CC1(COc2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
The InChIKey is QBJXWTRCWOSIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c14-21(18,19)10-13(7-1-2-8-13)9-20-12-5-3-11(4-6-12)15(16)17/h3-6H,1-2,7-10H2,(H2,14,18,19).
What are the key properties of [1-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide?
[1-[(4-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-[(4-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide is sourced from PubChem (CID 65002898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).