3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide

C14H20N2O3S — CID 60844092

IUPAC3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1C#CCN
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)16-20(17,18)12-7-8-13(19-4)11(10-12)6-5-9-15/h7-8,10,16H,9,15H2,1-4H3
InChIKeyYTOXLCLYWTXWOM-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.08
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide (PubChem CID 60844092) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide
PubChem CID60844092
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1C#CCN
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)16-20(17,18)12-7-8-13(19-4)11(10-12)6-5-9-15/h7-8,10,16H,9,15H2,1-4H3
InChIKeyYTOXLCLYWTXWOM-UHFFFAOYSA-N
XLogP1.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844281
3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 60845694
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-tert-butyl-3-formyl-4-methoxybenzenesulfonamide
CID 22007151
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
5-(tert-butylsulfamoyl)-2-methoxybenzamide
CID 42562024
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
N-(cyclopropylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60823808
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide (CID 60844092) is 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)C)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide?
The InChIKey is YTOXLCLYWTXWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)16-20(17,18)12-7-8-13(19-4)11(10-12)6-5-9-15/h7-8,10,16H,9,15H2,1-4H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 60844092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).