N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide

C13H14N2O3S — CID 104519233

IUPACN-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H14N2O3S/c14-9-10-5-1-2-6-11(10)15-13(16)12-7-3-4-8-19(12,17)18/h1-2,5-6,12H,3-4,7-8H2,(H,15,16)
InChIKeyNZDJNSRJQHIXLL-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.46
Rot. Bonds2

About N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide

N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104519233) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104519233
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
SMILESN#Cc1ccccc1NC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C13H14N2O3S/c14-9-10-5-1-2-6-11(10)15-13(16)12-7-3-4-8-19(12,17)18/h1-2,5-6,12H,3-4,7-8H2,(H,15,16)
InChIKeyNZDJNSRJQHIXLL-UHFFFAOYSA-N
XLogP1.46
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(1,1-dioxothiane-2-carbonyl)amino]-6-fluorobenzoic acid
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N-(2-cyanophenyl)oxolane-2-carboxamide
CID 2948515
N-(2-cyanophenyl)-2-(hydroxymethyl)cyclohexane-1-carboxamide
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CID 97352020
1-N-(2-cyanophenyl)-2-N-cyclopropylcyclopropane-1,2-dicarboxamide
CID 109131004
4-N-(2-cyanophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150350
4-N-(2-chlorophenyl)-1-N-(2-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109150947
N-(2-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 79005674
N-(2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106737104
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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide (CID 104519233) is N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide is N#Cc1ccccc1NC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is NZDJNSRJQHIXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-9-10-5-1-2-6-11(10)15-13(16)12-7-3-4-8-19(12,17)18/h1-2,5-6,12H,3-4,7-8H2,(H,15,16).
What are the key properties of N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide?
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).