trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide

C14H16N2O4S — CID 143563480

IUPACtrans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)c1ccccc1NC(C)=O
InChIInChI=1S/C14H16N2O4S/c1-3-10-8-11(10)14(18)16-21(19,20)13-7-5-4-6-12(13)15-9(2)17/h3-7,10-11H,1,8H2,2H3,(H,15,17)(H,16,18)/t10-,11+/m1/s1
InChIKeyCJBVTBZXLAWPHC-MNOVXSKESA-N
MW308.36 g/mol
LogP1.27
Rot. Bonds5

About trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 143563480) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide
PubChem CID143563480
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Nametrans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)c1ccccc1NC(C)=O
InChIInChI=1S/C14H16N2O4S/c1-3-10-8-11(10)14(18)16-21(19,20)13-7-5-4-6-12(13)15-9(2)17/h3-7,10-11H,1,8H2,2H3,(H,15,17)(H,16,18)/t10-,11+/m1/s1
InChIKeyCJBVTBZXLAWPHC-MNOVXSKESA-N
XLogP1.27
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 143563480) is trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)c1ccccc1NC(C)=O.
What is the InChIKey of trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is CJBVTBZXLAWPHC-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-10-8-11(10)14(18)16-21(19,20)13-7-5-4-6-12(13)15-9(2)17/h3-7,10-11H,1,8H2,2H3,(H,15,17)(H,16,18)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(2-acetamidophenyl)sulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 143563480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).