4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide

C16H24N2O3S — CID 164631536

IUPAC4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(C[C@H]2CN(c3ccccc3)CCO2)CC1
InChIInChI=1S/C16H24N2O3S/c19-22(20)11-4-7-17(9-12-22)13-16-14-18(8-10-21-16)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2/t16-/m0/s1
InChIKeyDZCOYBCXHHXQDL-INIZCTEOSA-N
MW324.45 g/mol
LogP1.01
Rot. Bonds3

About 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide

4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 164631536) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide
PubChem CID164631536
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(C[C@H]2CN(c3ccccc3)CCO2)CC1
InChIInChI=1S/C16H24N2O3S/c19-22(20)11-4-7-17(9-12-22)13-16-14-18(8-10-21-16)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2/t16-/m0/s1
InChIKeyDZCOYBCXHHXQDL-INIZCTEOSA-N
XLogP1.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide (CID 164631536) is 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCN(C[C@H]2CN(c3ccccc3)CCO2)CC1.
What is the InChIKey of 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is DZCOYBCXHHXQDL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O3S/c19-22(20)11-4-7-17(9-12-22)13-16-14-18(8-10-21-16)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2/t16-/m0/s1.
What are the key properties of 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide?
4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 324.45 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-phenylmorpholin-2-yl]methyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 164631536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).