N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide

C12H17N3O2S — CID 104757207

IUPACN-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(N)c(C)cc1C
InChIInChI=1S/C12H17N3O2S/c1-4-10(7-13)18(16,17)15-12-6-11(14)8(2)5-9(12)3/h5-6,10,15H,4,14H2,1-3H3
InChIKeyIAVLJJZDYGNLAG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.93
Rot. Bonds4

About N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide

N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide (PubChem CID 104757207) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide
PubChem CID104757207
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1cc(N)c(C)cc1C
InChIInChI=1S/C12H17N3O2S/c1-4-10(7-13)18(16,17)15-12-6-11(14)8(2)5-9(12)3/h5-6,10,15H,4,14H2,1-3H3
InChIKeyIAVLJJZDYGNLAG-UHFFFAOYSA-N
XLogP1.93
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-(4-hydroxy-2,5-dimethylphenyl)propane-1-sulfonamide
CID 106954583
N-(2-bromo-5-methylphenyl)-1-cyanopropane-1-sulfonamide
CID 82757404
N-(2-bromo-4-cyanophenyl)-1-cyanopropane-1-sulfonamide
CID 114001914
N-(5-amino-2,4-dimethylphenyl)-4-cyanobenzenesulfonamide
CID 104757197
4,6-dimethyl-3-N-pentan-3-ylbenzene-1,3-diamine
CID 104757851
N-(3-bromoquinolin-8-yl)-1-cyanopropane-1-sulfonamide
CID 116784566
N-(5-amino-2,4-dimethylphenyl)-2-ethoxyethanesulfonamide
CID 104757246
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
N-(5-chloro-2-nitrophenyl)-1-cyanopropane-1-sulfonamide
CID 107857531
1-amino-4-(diethylsulfamoylamino)-2,5-dimethylbenzene
CID 103144698
N-(5-amino-2,4-dimethylphenyl)cyclopropanesulfonamide
CID 104757256
N-(4-amino-2,5-dimethylphenyl)methanesulfonamide
CID 103144685

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide?
The IUPAC name of N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide (CID 104757207) is N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide.
What is the SMILES notation for N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide?
The canonical SMILES for N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1cc(N)c(C)cc1C.
What is the InChIKey of N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide?
The InChIKey is IAVLJJZDYGNLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-10(7-13)18(16,17)15-12-6-11(14)8(2)5-9(12)3/h5-6,10,15H,4,14H2,1-3H3.
What are the key properties of N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide?
N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2,4-dimethylphenyl)-1-cyanopropane-1-sulfonamide is sourced from PubChem (CID 104757207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).