N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide

C13H15N3O4S — CID 62020689

IUPACN-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
SMILESN#CCCN(C1CC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c14-8-3-9-15(12-6-7-12)21(19,20)10-11-4-1-2-5-13(11)16(17)18/h1-2,4-5,12H,3,6-7,9-10H2
InChIKeyGOFIRGNRZLTKLI-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.80
Rot. Bonds7

About N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide

N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 62020689) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
PubChem CID62020689
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
SMILESN#CCCN(C1CC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c14-8-3-9-15(12-6-7-12)21(19,20)10-11-4-1-2-5-13(11)16(17)18/h1-2,4-5,12H,3,6-7,9-10H2
InChIKeyGOFIRGNRZLTKLI-UHFFFAOYSA-N
XLogP1.80
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
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-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
CID 62020510
N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide
CID 62021060
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide
CID 61126630
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
CID 63297855
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile
CID 54997173
3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
CID 114057855
N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
N-(2-cyanocyclopentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62963451
2-[cyclopropyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 55147193

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide (CID 62020689) is N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide is N#CCCN(C1CC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is GOFIRGNRZLTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c14-8-3-9-15(12-6-7-12)21(19,20)10-11-4-1-2-5-13(11)16(17)18/h1-2,4-5,12H,3,6-7,9-10H2.
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide?
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 309.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 62020689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).