1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine

C12H16N2O4S — CID 64646113

IUPAC1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
SMILESCNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H16N2O4S/c1-13-10(9-6-7-9)8-19(17,18)12-5-3-2-4-11(12)14(15)16/h2-5,9-10,13H,6-8H2,1H3
InChIKeyHJNSOQXLGCUGJS-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.37
Rot. Bonds6

About 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine

1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine (PubChem CID 64646113) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
PubChem CID64646113
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
SMILESCNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H16N2O4S/c1-13-10(9-6-7-9)8-19(17,18)12-5-3-2-4-11(12)14(15)16/h2-5,9-10,13H,6-8H2,1H3
InChIKeyHJNSOQXLGCUGJS-UHFFFAOYSA-N
XLogP1.37
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.37
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-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
1-cyclopentyl-2-(2-fluorophenyl)sulfonyl-N-methylethanamine
CID 104753879
1-cyclopentyl-N-methyl-2-(2-methylphenyl)sulfonylethanamine
CID 104754126
1-cyclopropyl-N-methyl-3-(2-nitrophenyl)propan-1-amine
CID 63354955
1-cyclopropyl-N-methyl-4-(2-nitrophenyl)butan-1-amine
CID 63355466
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104754041
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
1-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
1-cyclopropyl-2-(2,6-dichlorophenyl)sulfonyl-N-methylethanamine
CID 64675532
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine?
The IUPAC name of 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine (CID 64646113) is 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine is CNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine?
The InChIKey is HJNSOQXLGCUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13-10(9-6-7-9)8-19(17,18)12-5-3-2-4-11(12)14(15)16/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine?
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine has a molecular weight of 284.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine is sourced from PubChem (CID 64646113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).