1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide

C12H16N2O3S — CID 102697469

IUPAC1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
SMILESCOC(C)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-10(17-2)8-14-18(15,16)9-12-5-3-4-11(6-12)7-13/h3-6,10,14H,8-9H2,1-2H3
InChIKeyVNBVEVOCUPKVAE-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.01
Rot. Bonds6

About 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide

1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide (PubChem CID 102697469) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
PubChem CID102697469
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
SMILESCOC(C)CNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-10(17-2)8-14-18(15,16)9-12-5-3-4-11(6-12)7-13/h3-6,10,14H,8-9H2,1-2H3
InChIKeyVNBVEVOCUPKVAE-UHFFFAOYSA-N
XLogP1.01
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide (CID 102697469) is 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide is COC(C)CNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide?
The InChIKey is VNBVEVOCUPKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-10(17-2)8-14-18(15,16)9-12-5-3-4-11(6-12)7-13/h3-6,10,14H,8-9H2,1-2H3.
What are the key properties of 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide?
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide is sourced from PubChem (CID 102697469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).