N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide

C13H17N3O4S — CID 62020510

IUPACN-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c1-11(2)15(9-5-8-14)21(19,20)10-12-6-3-4-7-13(12)16(17)18/h3-4,6-7,11H,5,9-10H2,1-2H3
InChIKeyFOIWBOYXMFBNKR-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.05
Rot. Bonds7

About N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide

N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide (PubChem CID 62020510) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
PubChem CID62020510
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4S/c1-11(2)15(9-5-8-14)21(19,20)10-12-6-3-4-7-13(12)16(17)18/h3-4,6-7,11H,5,9-10H2,1-2H3
InChIKeyFOIWBOYXMFBNKR-UHFFFAOYSA-N
XLogP2.05
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.05
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)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide
CID 62021060
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 97306348
4-methyl-N'-(2-methylpropyl)-N'-[(2-nitrophenyl)methylsulfonyl]pentanehydrazide
CID 91153349
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide (CID 62020510) is N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide is CC(C)N(CCC#N)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide?
The InChIKey is FOIWBOYXMFBNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-11(2)15(9-5-8-14)21(19,20)10-12-6-3-4-7-13(12)16(17)18/h3-4,6-7,11H,5,9-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide?
N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 62020510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).