4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide

C17H17N3O3S — CID 133455913

IUPAC4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C17H17N3O3S/c1-12(21)16-8-5-14(10-18)9-17(16)20-11-13-3-6-15(7-4-13)24(22,23)19-2/h3-9,19-20H,11H2,1-2H3
InChIKeyQVUOQRBCOKQXRS-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.28
Rot. Bonds6

About 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide

4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide (PubChem CID 133455913) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
PubChem CID133455913
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C17H17N3O3S/c1-12(21)16-8-5-14(10-18)9-17(16)20-11-13-3-6-15(7-4-13)24(22,23)19-2/h3-9,19-20H,11H2,1-2H3
InChIKeyQVUOQRBCOKQXRS-UHFFFAOYSA-N
XLogP2.28
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
CID 133456731
4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
CID 51101942
6-[(4-cyanophenyl)methylamino]-N-methylpyridine-3-sulfonamide
CID 133346456
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
CID 133456188
N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
CID 133455891
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide (CID 133455913) is 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(CNc2cc(C#N)ccc2C(C)=O)cc1.
What is the InChIKey of 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide?
The InChIKey is QVUOQRBCOKQXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-12(21)16-8-5-14(10-18)9-17(16)20-11-13-3-6-15(7-4-13)24(22,23)19-2/h3-9,19-20H,11H2,1-2H3.
What are the key properties of 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide?
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide has a molecular weight of 343.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 133455913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).