N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide

C12H17N3O4S — CID 65188663

IUPACN-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESNCC(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H17N3O4S/c13-7-11(9-5-6-9)14-20(18,19)8-10-3-1-2-4-12(10)15(16)17/h1-4,9,11,14H,5-8,13H2
InChIKeySZMYPTTVHZDWOW-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.75
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide

N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 65188663) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID65188663
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESNCC(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H17N3O4S/c13-7-11(9-5-6-9)14-20(18,19)8-10-3-1-2-4-12(10)15(16)17/h1-4,9,11,14H,5-8,13H2
InChIKeySZMYPTTVHZDWOW-UHFFFAOYSA-N
XLogP0.75
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
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

N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)methanesulfonamide;hydrochloride
CID 119986671
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 59537384
N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
CID 75506109
1-cyclopropyl-N-methyl-3-(2-nitrophenyl)propan-1-amine
CID 63354955
N-(2-amino-1-cyclopropylethyl)-1-(2,6-dichlorophenyl)methanesulfonamide
CID 119986929
N-(2-amino-1-cyclopropylethyl)-2-nitrobenzamide
CID 65188581
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide (CID 65188663) is N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide is NCC(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is SZMYPTTVHZDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-7-11(9-5-6-9)14-20(18,19)8-10-3-1-2-4-12(10)15(16)17/h1-4,9,11,14H,5-8,13H2.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 65188663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).