trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide

C10H18N2O5S — CID 96532492

IUPACtrans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide
SMILESCCC(CC)CS(=O)(=O)NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C10H18N2O5S/c1-3-7(4-2)6-18(16,17)11-10(13)8-5-9(8)12(14)15/h7-9H,3-6H2,1-2H3,(H,11,13)/t8-,9-/m0/s1
InChIKeyWASPWQIBEULWQB-IUCAKERBSA-N
MW278.33 g/mol
LogP0.53
Rot. Bonds7

About trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide

trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide (PubChem CID 96532492) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide
PubChem CID96532492
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Nametrans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide
SMILESCCC(CC)CS(=O)(=O)NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C10H18N2O5S/c1-3-7(4-2)6-18(16,17)11-10(13)8-5-9(8)12(14)15/h7-9H,3-6H2,1-2H3,(H,11,13)/t8-,9-/m0/s1
InChIKeyWASPWQIBEULWQB-IUCAKERBSA-N
XLogP0.53
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide (CID 96532492) is trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide is CCC(CC)CS(=O)(=O)NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide?
The InChIKey is WASPWQIBEULWQB-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-3-7(4-2)6-18(16,17)11-10(13)8-5-9(8)12(14)15/h7-9H,3-6H2,1-2H3,(H,11,13)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide?
trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(2-ethylbutylsulfonyl)-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 96532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).