N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide

C12H15N3O4S — CID 62021060

IUPACN-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4S/c1-2-8-14(9-7-13)20(18,19)10-11-5-3-4-6-12(11)15(16)17/h3-6H,2,8-10H2,1H3
InChIKeyFHFIPJSJDRYYNC-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.66
Rot. Bonds7

About N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide

N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide (PubChem CID 62021060) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide
PubChem CID62021060
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide
SMILESCCCN(CC#N)S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4S/c1-2-8-14(9-7-13)20(18,19)10-11-5-3-4-6-12(11)15(16)17/h3-6H,2,8-10H2,1H3
InChIKeyFHFIPJSJDRYYNC-UHFFFAOYSA-N
XLogP1.66
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
1-(2-cyanophenyl)-N-ethyl-N-propylmethanesulfonamide
CID 43268883
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624310
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
CID 52561105
4-methyl-N'-(2-methylpropyl)-N'-[(2-nitrophenyl)methylsulfonyl]pentanehydrazide
CID 91153349
2-methyl-2-[methyl-[(2-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62818179

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide (CID 62021060) is N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide is CCCN(CC#N)S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide?
The InChIKey is FHFIPJSJDRYYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-2-8-14(9-7-13)20(18,19)10-11-5-3-4-6-12(11)15(16)17/h3-6H,2,8-10H2,1H3.
What are the key properties of N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide?
N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-(2-nitrophenyl)-N-propylmethanesulfonamide is sourced from PubChem (CID 62021060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).