2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide

C16H22N2O2S — CID 62856269

IUPAC2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCC2)c(C#CCN)c1
InChIInChI=1S/C16H22N2O2S/c1-13-8-9-16(15(11-13)7-4-10-17)21(19,20)18(2)12-14-5-3-6-14/h8-9,11,14H,3,5-6,10,12,17H2,1-2H3
InChIKeyZEZFYIUYDVIRTB-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.73
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 62856269) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide
PubChem CID62856269
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2CCC2)c(C#CCN)c1
InChIInChI=1S/C16H22N2O2S/c1-13-8-9-16(15(11-13)7-4-10-17)21(19,20)18(2)12-14-5-3-6-14/h8-9,11,14H,3,5-6,10,12,17H2,1-2H3
InChIKeyZEZFYIUYDVIRTB-UHFFFAOYSA-N
XLogP1.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide (CID 62856269) is 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2CCC2)c(C#CCN)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is ZEZFYIUYDVIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-8-9-16(15(11-13)7-4-10-17)21(19,20)18(2)12-14-5-3-6-14/h8-9,11,14H,3,5-6,10,12,17H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 62856269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).