N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide

C11H13N3O4S — CID 61122051

IUPACN-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NC(C)C#N)cc1C
InChIInChI=1S/C11H13N3O4S/c1-7-4-10(14(15)16)11(5-8(7)2)19(17,18)13-9(3)6-12/h4-5,9,13H,1-3H3
InChIKeyGRTDMLBUHUANQQ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.40
Rot. Bonds4

About N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide

N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide (PubChem CID 61122051) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
PubChem CID61122051
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NC(C)C#N)cc1C
InChIInChI=1S/C11H13N3O4S/c1-7-4-10(14(15)16)11(5-8(7)2)19(17,18)13-9(3)6-12/h4-5,9,13H,1-3H3
InChIKeyGRTDMLBUHUANQQ-UHFFFAOYSA-N
XLogP1.40
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
N-cyclohexyl-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61222962
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide (CID 61122051) is N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NC(C)C#N)cc1C.
What is the InChIKey of N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
The InChIKey is GRTDMLBUHUANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-7-4-10(14(15)16)11(5-8(7)2)19(17,18)13-9(3)6-12/h4-5,9,13H,1-3H3.
What are the key properties of N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide?
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61122051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).