3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide

C15H23N3O2S — CID 61138618

IUPAC3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCC#N)CC(C)C)cc(N)c1C
InChIInChI=1S/C15H23N3O2S/c1-11(2)10-18(7-5-6-16)21(19,20)14-8-12(3)13(4)15(17)9-14/h8-9,11H,5,7,10,17H2,1-4H3
InChIKeyQEJGHOVPLOKLGX-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.45
Rot. Bonds6

About 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide

3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 61138618) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID61138618
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCC#N)CC(C)C)cc(N)c1C
InChIInChI=1S/C15H23N3O2S/c1-11(2)10-18(7-5-6-16)21(19,20)14-8-12(3)13(4)15(17)9-14/h8-9,11H,5,7,10,17H2,1-4H3
InChIKeyQEJGHOVPLOKLGX-UHFFFAOYSA-N
XLogP2.45
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.45
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

3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
3-amino-4,5-dimethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587373
3-amino-N,N-bis(cyanomethyl)-4,5-dimethylbenzenesulfonamide
CID 29277771
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide (CID 61138618) is 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(CCC#N)CC(C)C)cc(N)c1C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is QEJGHOVPLOKLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(2)10-18(7-5-6-16)21(19,20)14-8-12(3)13(4)15(17)9-14/h8-9,11H,5,7,10,17H2,1-4H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 61138618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).