(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide

C14H23NO3S — CID 96539457

IUPAC(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide
SMILESC[C@H](CS(C)(=O)=O)N(C(=O)[C@@H]1CC=CCC1)C1CC1
InChIInChI=1S/C14H23NO3S/c1-11(10-19(2,17)18)15(13-8-9-13)14(16)12-6-4-3-5-7-12/h3-4,11-13H,5-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyAGCQJHBLSTTWOM-VXGBXAGGSA-N
MW285.41 g/mol
LogP1.77
Rot. Bonds5

About (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide

(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 96539457) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID96539457
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide
SMILESC[C@H](CS(C)(=O)=O)N(C(=O)[C@@H]1CC=CCC1)C1CC1
InChIInChI=1S/C14H23NO3S/c1-11(10-19(2,17)18)15(13-8-9-13)14(16)12-6-4-3-5-7-12/h3-4,11-13H,5-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyAGCQJHBLSTTWOM-VXGBXAGGSA-N
XLogP1.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide (CID 96539457) is (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide is C[C@H](CS(C)(=O)=O)N(C(=O)[C@@H]1CC=CCC1)C1CC1.
What is the InChIKey of (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is AGCQJHBLSTTWOM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(10-19(2,17)18)15(13-8-9-13)14(16)12-6-4-3-5-7-12/h3-4,11-13H,5-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide?
(1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-cyclopropyl-N-[(2R)-1-methylsulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 96539457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).