4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate

C12H19NO6S — CID 126491789

IUPAC4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C12H19NO6S/c1-18-11(14)7-8-12(15)19-10-5-3-9(4-6-10)13-20(2,16)17/h7-10,13H,3-6H2,1-2H3/b8-7+
InChIKeyCWOMOMCOLCXSPB-BQYQJAHWSA-N
MW305.35 g/mol
LogP0.12
Rot. Bonds5

About 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate

4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126491789) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126491789
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C12H19NO6S/c1-18-11(14)7-8-12(15)19-10-5-3-9(4-6-10)13-20(2,16)17/h7-10,13H,3-6H2,1-2H3/b8-7+
InChIKeyCWOMOMCOLCXSPB-BQYQJAHWSA-N
XLogP0.12
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate (CID 126491789) is 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC1CCC(NS(C)(=O)=O)CC1.
What is the InChIKey of 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CWOMOMCOLCXSPB-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-18-11(14)7-8-12(15)19-10-5-3-9(4-6-10)13-20(2,16)17/h7-10,13H,3-6H2,1-2H3/b8-7+.
What are the key properties of 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 305.35 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(methanesulfonamido)cyclohexyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126491789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).