N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C13H14N2O3S — CID 9269904

IUPACN-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESN#Cc1cccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H14N2O3S/c14-8-10-2-1-3-12(6-10)15-13(16)7-11-4-5-19(17,18)9-11/h1-3,6,11H,4-5,7,9H2,(H,15,16)/t11-/m1/s1
InChIKeyYNTNULRZJFRYSP-LLVKDONJSA-N
MW278.33 g/mol
LogP1.32
Rot. Bonds3

About N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9269904) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9269904
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESN#Cc1cccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H14N2O3S/c14-8-10-2-1-3-12(6-10)15-13(16)7-11-4-5-19(17,18)9-11/h1-3,6,11H,4-5,7,9H2,(H,15,16)/t11-/m1/s1
InChIKeyYNTNULRZJFRYSP-LLVKDONJSA-N
XLogP1.32
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-(3-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109003480
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 95233739
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
4-N-(3-cyanophenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-dicarboxamide
CID 109149252
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 9269904) is N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is N#Cc1cccc(NC(=O)C[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is YNTNULRZJFRYSP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-8-10-2-1-3-12(6-10)15-13(16)7-11-4-5-19(17,18)9-11/h1-3,6,11H,4-5,7,9H2,(H,15,16)/t11-/m1/s1.
What are the key properties of N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 278.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9269904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).