N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide

C12H15N3O4S — CID 62647076

IUPACN-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4S/c1-3-10(6-7-13)14-20(18,19)11-5-4-9(2)12(8-11)15(16)17/h4-5,8,10,14H,3,6H2,1-2H3
InChIKeyISHXBCYVIJTDEW-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.87
Rot. Bonds6

About N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide

N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 62647076) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID62647076
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4S/c1-3-10(6-7-13)14-20(18,19)11-5-4-9(2)12(8-11)15(16)17/h4-5,8,10,14H,3,6H2,1-2H3
InChIKeyISHXBCYVIJTDEW-UHFFFAOYSA-N
XLogP1.87
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.87
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)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
N-(1-cyanobutan-2-yl)-4-methoxybenzenesulfonamide
CID 62647776
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide (CID 62647076) is N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide is CCC(CC#N)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ISHXBCYVIJTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-3-10(6-7-13)14-20(18,19)11-5-4-9(2)12(8-11)15(16)17/h4-5,8,10,14H,3,6H2,1-2H3.
What are the key properties of N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide?
N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutan-2-yl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62647076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).