1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide

C11H10N4O4S — CID 107857414

IUPAC1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4S/c1-2-9(7-13)20(18,19)14-10-4-3-8(6-12)5-11(10)15(16)17/h3-5,9,14H,2H2,1H3
InChIKeyTYZWJFBWAPRNGZ-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.51
Rot. Bonds5

About 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide

1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide (PubChem CID 107857414) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
PubChem CID107857414
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4S/c1-2-9(7-13)20(18,19)14-10-4-3-8(6-12)5-11(10)15(16)17/h3-5,9,14H,2H2,1H3
InChIKeyTYZWJFBWAPRNGZ-UHFFFAOYSA-N
XLogP1.51
TPSA136.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
CID 107857531
N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
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4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
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4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
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3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide
CID 107857437
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide (CID 107857414) is 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide?
The InChIKey is TYZWJFBWAPRNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-2-9(7-13)20(18,19)14-10-4-3-8(6-12)5-11(10)15(16)17/h3-5,9,14H,2H2,1H3.
What are the key properties of 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide?
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide has a molecular weight of 294.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide is sourced from PubChem (CID 107857414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).