N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide

C17H17N3O3S — CID 99935162

IUPACN-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H17N3O3S/c18-9-14-8-16(19-10-14)17(21)20(11-13-4-2-1-3-5-13)15-6-7-24(22,23)12-15/h1-5,8,10,15,19H,6-7,11-12H2/t15-/m0/s1
InChIKeyLBLPDHNJMVFSDI-HNNXBMFYSA-N
MW343.41 g/mol
LogP1.72
Rot. Bonds4

About N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide

N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 99935162) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID99935162
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H17N3O3S/c18-9-14-8-16(19-10-14)17(21)20(11-13-4-2-1-3-5-13)15-6-7-24(22,23)12-15/h1-5,8,10,15,19H,6-7,11-12H2/t15-/m0/s1
InChIKeyLBLPDHNJMVFSDI-HNNXBMFYSA-N
XLogP1.72
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide
CID 94014326
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94824957
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-benzyl-3-(difluoromethoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 8781850
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide (CID 99935162) is N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is LBLPDHNJMVFSDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c18-9-14-8-16(19-10-14)17(21)20(11-13-4-2-1-3-5-13)15-6-7-24(22,23)12-15/h1-5,8,10,15,19H,6-7,11-12H2/t15-/m0/s1.
What are the key properties of N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide?
N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 99935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).