N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide

C15H18N2O4S — CID 102559289

IUPACN-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide
SMILESN#Cc1cccc(CS(=O)(=O)NC(=O)CCC2CCOC2)c1
InChIInChI=1S/C15H18N2O4S/c16-9-13-2-1-3-14(8-13)11-22(19,20)17-15(18)5-4-12-6-7-21-10-12/h1-3,8,12H,4-7,10-11H2,(H,17,18)
InChIKeyMCGBDTOVXFWYPD-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.32
Rot. Bonds6

About N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide

N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide (PubChem CID 102559289) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide
PubChem CID102559289
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC NameN-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide
SMILESN#Cc1cccc(CS(=O)(=O)NC(=O)CCC2CCOC2)c1
InChIInChI=1S/C15H18N2O4S/c16-9-13-2-1-3-14(8-13)11-22(19,20)17-15(18)5-4-12-6-7-21-10-12/h1-3,8,12H,4-7,10-11H2,(H,17,18)
InChIKeyMCGBDTOVXFWYPD-UHFFFAOYSA-N
XLogP1.32
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-cyanophenyl)-N-methyl-N-(oxolan-3-ylmethyl)methanesulfonamide
CID 71977809
1-(3-cyanophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)methanesulfonamide
CID 55171408
3-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide
CID 47209992
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
(2R)-2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367062
2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 120580724
3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
trans-(1S,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
CID 96824685
cis-(1R,2S)-2-(3-cyanophenyl)-N-(oxan-4-ylmethylsulfonyl)cyclopropane-1-carboxamide
CID 96824687
1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
3-[[(4aR,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]sulfonylmethyl]benzonitrile
CID 124575905
1-(3-cyanophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]methanesulfonamide
CID 78862275

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide?
The IUPAC name of N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide (CID 102559289) is N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide?
The canonical SMILES for N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide is N#Cc1cccc(CS(=O)(=O)NC(=O)CCC2CCOC2)c1.
What is the InChIKey of N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide?
The InChIKey is MCGBDTOVXFWYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c16-9-13-2-1-3-14(8-13)11-22(19,20)17-15(18)5-4-12-6-7-21-10-12/h1-3,8,12H,4-7,10-11H2,(H,17,18).
What are the key properties of N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide?
N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methylsulfonyl]-3-(oxolan-3-yl)propanamide is sourced from PubChem (CID 102559289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).