1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine

C13H18N2O4S — CID 104754042

IUPAC1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
SMILESNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H18N2O4S/c14-11(10-5-1-2-6-10)9-20(18,19)13-8-4-3-7-12(13)15(16)17/h3-4,7-8,10-11H,1-2,5-6,9,14H2
InChIKeyXNCQVKIFWDLYKN-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.89
Rot. Bonds5

About 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine

1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine (PubChem CID 104754042) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine.

Molecular Properties

Compound Name1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
PubChem CID104754042
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
SMILESNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H18N2O4S/c14-11(10-5-1-2-6-10)9-20(18,19)13-8-4-3-7-12(13)15(16)17/h3-4,7-8,10-11H,1-2,5-6,9,14H2
InChIKeyXNCQVKIFWDLYKN-UHFFFAOYSA-N
XLogP1.89
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.89
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

2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104754041
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
CID 64646113
2-(2-chlorophenyl)sulfonyl-1-cyclohexylethanamine
CID 104753824
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
CID 64898211
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-cyclopropyl-2-[2-(trifluoromethyl)phenyl]sulfonylethanamine
CID 106584748
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
1-cyclohexyl-2-(2,6-dichlorophenyl)sulfonylethanamine
CID 104754082
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
2-benzylsulfonyl-1-cyclopentylethanamine
CID 104753906
4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium
CID 6939038

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine?
The IUPAC name of 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine (CID 104754042) is 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine.
What is the SMILES notation for 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine?
The canonical SMILES for 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine is NC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine?
The InChIKey is XNCQVKIFWDLYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-11(10-5-1-2-6-10)9-20(18,19)13-8-4-3-7-12(13)15(16)17/h3-4,7-8,10-11H,1-2,5-6,9,14H2.
What are the key properties of 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine?
1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine has a molecular weight of 298.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine is sourced from PubChem (CID 104754042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).