3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide

C11H14N4O4S — CID 115993477

IUPAC3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-8(6-12)7-14(2)20(18,19)10-5-3-4-9(13)11(10)15(16)17/h3-5,8H,7,13H2,1-2H3
InChIKeyIRASNSKLGMFJFY-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.96
Rot. Bonds5

About 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide

3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 115993477) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID115993477
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O4S/c1-8(6-12)7-14(2)20(18,19)10-5-3-4-9(13)11(10)15(16)17/h3-5,8H,7,13H2,1-2H3
InChIKeyIRASNSKLGMFJFY-UHFFFAOYSA-N
XLogP0.96
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 47402468
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide (CID 115993477) is 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide is CC(C#N)CN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is IRASNSKLGMFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-8(6-12)7-14(2)20(18,19)10-5-3-4-9(13)11(10)15(16)17/h3-5,8H,7,13H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide?
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 298.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).