cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride

C26H47ClN2O7S — CID 161413470

IUPACcis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
SMILESC.C=C[C@@H]1C[C@]1(C)C(=O)OC.CC[C@@H]1C[C@]1(C)C(=O)OC.CC[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.Cl
InChIInChI=1S/C9H16N2O3S.C8H14O2.C8H12O2.CH4.ClH/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;2*1-4-6-5-8(6,2)7(9)10-3;;/h6-7H,2-5,10H2,1H3,(H,11,12);6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3;1H4;1H/t6-,9-;2*6-,8+;;/m111../s1
InChIKeyWIOIHWWVWUYWFK-HSRSTQCFSA-N
MW567.19 g/mol
LogP3.75
Rot. Bonds8

About cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride

cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 161413470) has the molecular formula C26H47ClN2O7S and a molecular weight of 567.19 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
PubChem CID161413470
Molecular FormulaC26H47ClN2O7S
Molecular Weight567.19 g/mol
Exact Mass566.28
IUPAC Namecis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride
SMILESC.C=C[C@@H]1C[C@]1(C)C(=O)OC.CC[C@@H]1C[C@]1(C)C(=O)OC.CC[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.Cl
InChIInChI=1S/C9H16N2O3S.C8H14O2.C8H12O2.CH4.ClH/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;2*1-4-6-5-8(6,2)7(9)10-3;;/h6-7H,2-5,10H2,1H3,(H,11,12);6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3;1H4;1H/t6-,9-;2*6-,8+;;/m111../s1
InChIKeyWIOIHWWVWUYWFK-HSRSTQCFSA-N
XLogP3.75
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.19
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamic acid;hydrochloride
CID 67068429
[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]azanium
CID 140594460
tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate;cyclopropanesulfonamide;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 157400306
[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamic acid
CID 66896767
(1R)-1-amino-N-(diethylsulfamoyl)-2-ethylcyclopropane-1-carboxamide
CID 59533380
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
trans-(1R,2S)-1-amino-2-ethenyl-N-sulfamoylcyclopropane-1-carboxamide
CID 70328998
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
(1R,2R,4S)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-2-N-hex-5-enyl-4-hydroxy-2-N-methylcyclopentane-1,2-dicarboxamide
CID 89069414
ethyl 2-[4-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]-2-methylphenoxy]acetate
CID 89292140
trans-(1R,2S)-1-amino-2-ethenyl-N-[1-(fluoromethyl)cyclopropyl]sulfonylcyclopropane-1-carboxamide
CID 86683200

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride (CID 161413470) is cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride is C.C=C[C@@H]1C[C@]1(C)C(=O)OC.CC[C@@H]1C[C@]1(C)C(=O)OC.CC[C@@H]1C[C@]1(N)C(=O)NS(=O)(=O)C1CC1.Cl.
What is the InChIKey of cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is WIOIHWWVWUYWFK-HSRSTQCFSA-N. The full InChI is InChI=1S/C9H16N2O3S.C8H14O2.C8H12O2.CH4.ClH/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;2*1-4-6-5-8(6,2)7(9)10-3;;/h6-7H,2-5,10H2,1H3,(H,11,12);6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3;1H4;1H/t6-,9-;2*6-,8+;;/m111../s1.
What are the key properties of cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride?
cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 567.19 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-ethenyl-1-methylcyclopropane-1-carboxylate;cis-methyl (1S,2R)-2-ethyl-1-methylcyclopropane-1-carboxylate;methane;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-ethylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 161413470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).