2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide

C18H27NO4S — CID 170429120

IUPAC2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CC(C(OCc2ccccc2)[C@H]2CO2)C1
InChIInChI=1S/C18H27NO4S/c1-18(2,3)24(20,21)19-15-9-14(10-15)17(16-12-22-16)23-11-13-7-5-4-6-8-13/h4-8,14-17,19H,9-12H2,1-3H3/t14?,15?,16-,17?/m1/s1
InChIKeyVLPOIDTYXASKLI-ONNPGMOUSA-N
MW353.48 g/mol
LogP2.47
Rot. Bonds7

About 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide

2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide (PubChem CID 170429120) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide
PubChem CID170429120
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CC(C(OCc2ccccc2)[C@H]2CO2)C1
InChIInChI=1S/C18H27NO4S/c1-18(2,3)24(20,21)19-15-9-14(10-15)17(16-12-22-16)23-11-13-7-5-4-6-8-13/h4-8,14-17,19H,9-12H2,1-3H3/t14?,15?,16-,17?/m1/s1
InChIKeyVLPOIDTYXASKLI-ONNPGMOUSA-N
XLogP2.47
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide (CID 170429120) is 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CC(C(OCc2ccccc2)[C@H]2CO2)C1.
What is the InChIKey of 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide?
The InChIKey is VLPOIDTYXASKLI-ONNPGMOUSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-18(2,3)24(20,21)19-15-9-14(10-15)17(16-12-22-16)23-11-13-7-5-4-6-8-13/h4-8,14-17,19H,9-12H2,1-3H3/t14?,15?,16-,17?/m1/s1.
What are the key properties of 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide?
2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide has a molecular weight of 353.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[(2R)-oxiran-2-yl]-phenylmethoxymethyl]cyclobutyl]propane-2-sulfonamide is sourced from PubChem (CID 170429120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).