2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one

C15H17NO4S — CID 135719211

IUPAC2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
SMILESC/N=C(/C1=C(O)CCCC1=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H17NO4S/c1-16-15(14-12(17)8-5-9-13(14)18)21(19,20)10-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-10H2,1H3/b16-15-
InChIKeyCUXWUSLALNAMEU-NXVVXOECSA-N
MW307.37 g/mol
LogP2.19
Rot. Bonds3

About 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one

2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135719211) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135719211
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one
SMILESC/N=C(/C1=C(O)CCCC1=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H17NO4S/c1-16-15(14-12(17)8-5-9-13(14)18)21(19,20)10-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-10H2,1H3/b16-15-
InChIKeyCUXWUSLALNAMEU-NXVVXOECSA-N
XLogP2.19
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one (CID 135719211) is 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one is C/N=C(/C1=C(O)CCCC1=O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CUXWUSLALNAMEU-NXVVXOECSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-16-15(14-12(17)8-5-9-13(14)18)21(19,20)10-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-10H2,1H3/b16-15-.
What are the key properties of 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one?
2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 307.37 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-benzylsulfonyl-N-methylcarbonimidoyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135719211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).