3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide

C14H20N2O4S — CID 60844281

IUPAC3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C14H20N2O4S/c1-11(10-19-2)16-21(17,18)13-6-7-14(20-3)12(9-13)5-4-8-15/h6-7,9,11,16H,8,10,15H2,1-3H3
InChIKeyYFQKGFHKWXSGNP-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.32
Rot. Bonds6

About 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide

3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide (PubChem CID 60844281) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
PubChem CID60844281
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
SMILESCOCC(C)NS(=O)(=O)c1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C14H20N2O4S/c1-11(10-19-2)16-21(17,18)13-6-7-14(20-3)12(9-13)5-4-8-15/h6-7,9,11,16H,8,10,15H2,1-3H3
InChIKeyYFQKGFHKWXSGNP-UHFFFAOYSA-N
XLogP0.32
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-tert-butyl-4-methoxybenzenesulfonamide
CID 60844092
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276
3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 60845694
2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844450
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
4-ethoxy-N-[(2S)-1-methoxypropan-2-yl]-3-methylbenzenesulfonamide
CID 37478664
2-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64605123
4-methoxy-N-[(2S)-1-methoxypropan-2-yl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 40769366
2-methoxy-N-(1-methoxypropan-2-yl)-5-methylbenzenesulfonamide
CID 6461003
2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide (CID 60844281) is 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide is COCC(C)NS(=O)(=O)c1ccc(OC)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide?
The InChIKey is YFQKGFHKWXSGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(10-19-2)16-21(17,18)13-6-7-14(20-3)12(9-13)5-4-8-15/h6-7,9,11,16H,8,10,15H2,1-3H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60844281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).