N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide

C11H13N3O4S — CID 47813204

IUPACN-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(CC#N)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H13N3O4S/c1-3-13(7-6-12)19(17,18)11-8-10(14(15)16)5-4-9(11)2/h4-5,8H,3,7H2,1-2H3
InChIKeyYORVCYARDLNXQI-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.44
Rot. Bonds5

About N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide

N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 47813204) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
PubChem CID47813204
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(CC#N)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H13N3O4S/c1-3-13(7-6-12)19(17,18)11-8-10(14(15)16)5-4-9(11)2/h4-5,8H,3,7H2,1-2H3
InChIKeyYORVCYARDLNXQI-UHFFFAOYSA-N
XLogP1.44
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.44
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

3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62162479
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26488410
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 26521170
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate
CID 2244180

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide (CID 47813204) is N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide is CCN(CC#N)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is YORVCYARDLNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-13(7-6-12)19(17,18)11-8-10(14(15)16)5-4-9(11)2/h4-5,8H,3,7H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide?
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 47813204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).