N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide

C17H22N2O6S2 — CID 51593029

IUPACN-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide
SMILESC[C@@H]1CCCCN1S(=O)(=O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H22N2O6S2/c1-13-4-2-3-10-19(13)26(21,22)11-9-18-27(23,24)15-6-7-16-14(12-15)5-8-17(20)25-16/h5-8,12-13,18H,2-4,9-11H2,1H3/t13-/m1/s1
InChIKeyAGCJVWPYQBXNPB-CYBMUJFWSA-N
MW414.51 g/mol
LogP1.28
Rot. Bonds6

About N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide

N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide (PubChem CID 51593029) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide
PubChem CID51593029
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC NameN-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide
SMILESC[C@@H]1CCCCN1S(=O)(=O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H22N2O6S2/c1-13-4-2-3-10-19(13)26(21,22)11-9-18-27(23,24)15-6-7-16-14(12-15)5-8-17(20)25-16/h5-8,12-13,18H,2-4,9-11H2,1H3/t13-/m1/s1
InChIKeyAGCJVWPYQBXNPB-CYBMUJFWSA-N
XLogP1.28
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide (CID 51593029) is N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide is C[C@@H]1CCCCN1S(=O)(=O)CCNS(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide?
The InChIKey is AGCJVWPYQBXNPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-13-4-2-3-10-19(13)26(21,22)11-9-18-27(23,24)15-6-7-16-14(12-15)5-8-17(20)25-16/h5-8,12-13,18H,2-4,9-11H2,1H3/t13-/m1/s1.
What are the key properties of N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide?
N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide has a molecular weight of 414.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 51593029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).