N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide

C10H11N3O4S — CID 61123240

IUPACN-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C)C#N
InChIInChI=1S/C10H11N3O4S/c1-7-4-3-5-9(13(14)15)10(7)18(16,17)12-8(2)6-11/h3-5,8,12H,1-2H3
InChIKeyONUSPWXLSNVBST-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.09
Rot. Bonds4

About N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide

N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 61123240) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID61123240
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC NameN-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C)C#N
InChIInChI=1S/C10H11N3O4S/c1-7-4-3-5-9(13(14)15)10(7)18(16,17)12-8(2)6-11/h3-5,8,12H,1-2H3
InChIKeyONUSPWXLSNVBST-UHFFFAOYSA-N
XLogP1.09
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.09
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

N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide (CID 61123240) is N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C)C#N.
What is the InChIKey of N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is ONUSPWXLSNVBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-7-4-3-5-9(13(14)15)10(7)18(16,17)12-8(2)6-11/h3-5,8,12H,1-2H3.
What are the key properties of N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 269.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 61123240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).