2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide

C18H25N5O6S — CID 56602336

IUPAC2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C18H25N5O6S/c1-18(2)28-14(11-16(24)22(3)27-4)10-15(29-18)12-30(25,26)17-19-20-21-23(17)13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyBNJJLZAARPAPQY-CABCVRRESA-N
MW439.49 g/mol
LogP0.76
Rot. Bonds7

About 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide

2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide (PubChem CID 56602336) has the molecular formula C18H25N5O6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
PubChem CID56602336
Molecular FormulaC18H25N5O6S
Molecular Weight439.49 g/mol
Exact Mass439.15
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C18H25N5O6S/c1-18(2)28-14(11-16(24)22(3)27-4)10-15(29-18)12-30(25,26)17-19-20-21-23(17)13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyBNJJLZAARPAPQY-CABCVRRESA-N
XLogP0.76
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide (CID 56602336) is 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
The InChIKey is BNJJLZAARPAPQY-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N5O6S/c1-18(2)28-14(11-16(24)22(3)27-4)10-15(29-18)12-30(25,26)17-19-20-21-23(17)13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide has a molecular weight of 439.49 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 56602336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).