(2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane

C15H29NO3S — CID 97317273

IUPAC(2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane
SMILESCC(C)[C@H]1CC[C@H](C)CCN1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C15H29NO3S/c1-12(2)15-5-4-13(3)6-9-16(15)20(17,18)14-7-10-19-11-8-14/h12-15H,4-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyZFUNZDUEMULSRK-DZGCQCFKSA-N
MW303.47 g/mol
LogP2.64
Rot. Bonds3

About (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane

(2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane (PubChem CID 97317273) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane.

Molecular Properties

Compound Name(2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane
PubChem CID97317273
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name(2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane
SMILESCC(C)[C@H]1CC[C@H](C)CCN1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C15H29NO3S/c1-12(2)15-5-4-13(3)6-9-16(15)20(17,18)14-7-10-19-11-8-14/h12-15H,4-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyZFUNZDUEMULSRK-DZGCQCFKSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane?
The IUPAC name of (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane (CID 97317273) is (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane.
What is the SMILES notation for (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane?
The canonical SMILES for (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane is CC(C)[C@H]1CC[C@H](C)CCN1S(=O)(=O)C1CCOCC1.
What is the InChIKey of (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane?
The InChIKey is ZFUNZDUEMULSRK-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-12(2)15-5-4-13(3)6-9-16(15)20(17,18)14-7-10-19-11-8-14/h12-15H,4-11H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane?
(2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane has a molecular weight of 303.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-methyl-1-(oxan-4-ylsulfonyl)-2-propan-2-ylazepane is sourced from PubChem (CID 97317273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).