4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide

C12H11N3O3S — CID 29050568

IUPAC4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C12H11N3O3S/c1-10(16)11-2-4-12(5-3-11)19(17,18)15(8-6-13)9-7-14/h2-5H,8-9H2,1H3
InChIKeyUHYDWUZMXGBKIN-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.93
Rot. Bonds5

About 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide

4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide (PubChem CID 29050568) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
PubChem CID29050568
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C12H11N3O3S/c1-10(16)11-2-4-12(5-3-11)19(17,18)15(8-6-13)9-7-14/h2-5H,8-9H2,1H3
InChIKeyUHYDWUZMXGBKIN-UHFFFAOYSA-N
XLogP0.93
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide
CID 65480598
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
2-[(4-acetylphenyl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
CID 43656183
N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
CID 94695842
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide
CID 87987593
4-acetyl-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 43274837
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895597

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide?
The IUPAC name of 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide (CID 29050568) is 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)cc1.
What is the InChIKey of 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide?
The InChIKey is UHYDWUZMXGBKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-10(16)11-2-4-12(5-3-11)19(17,18)15(8-6-13)9-7-14/h2-5H,8-9H2,1H3.
What are the key properties of 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide?
4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide has a molecular weight of 277.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 29050568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).