1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide

C12H15NO3S — CID 99837751

IUPAC1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(C)S(=O)(=O)Cc1cccc(OC)c1
InChIInChI=1S/C12H15NO3S/c1-4-8-13(2)17(14,15)10-11-6-5-7-12(9-11)16-3/h1,5-7,9H,8,10H2,2-3H3
InChIKeyMEFXZHQCBBLBED-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.09
Rot. Bonds5

About 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide

1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide (PubChem CID 99837751) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
PubChem CID99837751
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(C)S(=O)(=O)Cc1cccc(OC)c1
InChIInChI=1S/C12H15NO3S/c1-4-8-13(2)17(14,15)10-11-6-5-7-12(9-11)16-3/h1,5-7,9H,8,10H2,2-3H3
InChIKeyMEFXZHQCBBLBED-UHFFFAOYSA-N
XLogP1.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-(3-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylmethanesulfonamide
CID 119978714
1-(3-fluoro-4-methylphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
CID 99837750
1-(3-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119978713
(3-methoxyphenyl)methyl-methylsulfamic acid
CID 112705076
2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
CID 15118387
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylethanesulfonamide
CID 39359758
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
1-(3-methoxyphenyl)-N-piperidin-4-yl-N-propylmethanesulfonamide
CID 119993734
N-[(3-methoxyphenyl)methyl-methylsulfamoyl]-N-methylazetidin-3-amine
CID 66188280
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
CID 47164741
2-[(3-ethoxyphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118197

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide (CID 99837751) is 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide is C#CCN(C)S(=O)(=O)Cc1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
The InChIKey is MEFXZHQCBBLBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-4-8-13(2)17(14,15)10-11-6-5-7-12(9-11)16-3/h1,5-7,9H,8,10H2,2-3H3.
What are the key properties of 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide?
1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 99837751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).