N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide

C12H15N3O4S — CID 2053747

IUPACN-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4S/c1-10(2)14(9-5-8-13)20(18,19)12-7-4-3-6-11(12)15(16)17/h3-4,6-7,10H,5,9H2,1-2H3
InChIKeyDARHOTOXJCIPCL-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.91
Rot. Bonds6

About N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide

N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 2053747) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID2053747
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4S/c1-10(2)14(9-5-8-13)20(18,19)12-7-4-3-6-11(12)15(16)17/h3-4,6-7,10H,5,9H2,1-2H3
InChIKeyDARHOTOXJCIPCL-UHFFFAOYSA-N
XLogP1.91
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.91
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,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-(2-cyanoethyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 55206830
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide (CID 2053747) is N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is DARHOTOXJCIPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-10(2)14(9-5-8-13)20(18,19)12-7-4-3-6-11(12)15(16)17/h3-4,6-7,10H,5,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2053747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).