trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C15H25NO3S — CID 70831485

IUPACtrans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C15H25NO3S/c1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17)/b8-7-/t12-,13+/m1/s1
InChIKeyQTVRAKIYFWGZOL-XRMAHGQMSA-N
MW299.44 g/mol
LogP2.76
Rot. Bonds8

About trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 70831485) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID70831485
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Nametrans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C15H25NO3S/c1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17)/b8-7-/t12-,13+/m1/s1
InChIKeyQTVRAKIYFWGZOL-XRMAHGQMSA-N
XLogP2.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432
(1S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897565
1-ethenyl-2-hept-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 123833696
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997
3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide
CID 143897417
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831499
cis-(1S,2R)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 90244633
(2S,4R)-4-[(2-cyclopropyl-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382129
(2S,4R)-4-[[2-(4-ethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-1-[(Z)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 121382213
1-[2-[(E)-pent-1-enyl]cyclopropyl]ethanone
CID 130036272

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 70831485) is trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is QTVRAKIYFWGZOL-XRMAHGQMSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17)/b8-7-/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 70831485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).