3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide

C13H19N3O2S — CID 55174714

IUPAC3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)CC#N)cc(N)c1C
InChIInChI=1S/C13H19N3O2S/c1-9-7-12(8-13(15)11(9)3)19(17,18)16(4)10(2)5-6-14/h7-8,10H,5,15H2,1-4H3
InChIKeyVHYQYYKHTGSOFI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.81
Rot. Bonds4

About 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide

3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide (PubChem CID 55174714) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
PubChem CID55174714
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)CC#N)cc(N)c1C
InChIInChI=1S/C13H19N3O2S/c1-9-7-12(8-13(15)11(9)3)19(17,18)16(4)10(2)5-6-14/h7-8,10H,5,15H2,1-4H3
InChIKeyVHYQYYKHTGSOFI-UHFFFAOYSA-N
XLogP1.81
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropan-2-yl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 63224650
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
CID 79889751
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
CID 29277771
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
3-amino-4,5-dimethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587373
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide (CID 55174714) is 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C(C)CC#N)cc(N)c1C.
What is the InChIKey of 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide?
The InChIKey is VHYQYYKHTGSOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-7-12(8-13(15)11(9)3)19(17,18)16(4)10(2)5-6-14/h7-8,10H,5,15H2,1-4H3.
What are the key properties of 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide?
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 55174714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).