trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide

C13H14N2O4S — CID 95306951

IUPACtrans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
SMILESCCO[C@H]1C[C@@H]1C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H14N2O4S/c1-2-19-12-7-11(12)13(16)15-20(17,18)10-5-3-4-9(6-10)8-14/h3-6,11-12H,2,7H2,1H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyNAEVVKBHTOICPX-RYUDHWBXSA-N
MW294.33 g/mol
LogP0.79
Rot. Bonds5

About trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide

trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide (PubChem CID 95306951) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
PubChem CID95306951
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Nametrans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
SMILESCCO[C@H]1C[C@@H]1C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H14N2O4S/c1-2-19-12-7-11(12)13(16)15-20(17,18)10-5-3-4-9(6-10)8-14/h3-6,11-12H,2,7H2,1H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyNAEVVKBHTOICPX-RYUDHWBXSA-N
XLogP0.79
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide
CID 95306950
trans-(1S,2S)-2-(3-cyanophenyl)-N-(4-methoxyphenyl)sulfonylcyclopropane-1-carboxamide
CID 96824653
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide
CID 51089859
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111
N-(3-cyanophenyl)sulfonyl-N',4-diethyl-3,4-dihydropyrazole-2-carboximidamide
CID 59339351
2-[(3-cyanophenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 115569559
N-(3-cyanophenyl)sulfonyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 71940240
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide (CID 95306951) is trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide is CCO[C@H]1C[C@@H]1C(=O)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide?
The InChIKey is NAEVVKBHTOICPX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-19-12-7-11(12)13(16)15-20(17,18)10-5-3-4-9(6-10)8-14/h3-6,11-12H,2,7H2,1H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide?
trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide has a molecular weight of 294.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(3-cyanophenyl)sulfonyl-2-ethoxycyclopropane-1-carboxamide is sourced from PubChem (CID 95306951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).