cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate

C17H24N2O5S — CID 657995

IUPACcis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C17H24N2O5S/c1-3-24-17(21)13-5-4-6-15(11-13)19-25(22,23)16-9-7-14(8-10-16)18-12(2)20/h7-10,13,15,19H,3-6,11H2,1-2H3,(H,18,20)/t13-,15+/m0/s1
InChIKeyNDJZFHOVNXEJSL-DZGCQCFKSA-N
MW368.46 g/mol
LogP2.05
Rot. Bonds6

About cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate

cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate (PubChem CID 657995) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate
PubChem CID657995
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namecis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C17H24N2O5S/c1-3-24-17(21)13-5-4-6-15(11-13)19-25(22,23)16-9-7-14(8-10-16)18-12(2)20/h7-10,13,15,19H,3-6,11H2,1-2H3,(H,18,20)/t13-,15+/m0/s1
InChIKeyNDJZFHOVNXEJSL-DZGCQCFKSA-N
XLogP2.05
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate (CID 657995) is cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(NC(C)=O)cc2)C1.
What is the InChIKey of cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate?
The InChIKey is NDJZFHOVNXEJSL-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-24-17(21)13-5-4-6-15(11-13)19-25(22,23)16-9-7-14(8-10-16)18-12(2)20/h7-10,13,15,19H,3-6,11H2,1-2H3,(H,18,20)/t13-,15+/m0/s1.
What are the key properties of cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate?
cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-[(4-acetamidophenyl)sulfonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).