4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

C15H22N2O5S2 — CID 121192211

IUPAC4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)N2CCOCC2)CCC1c1ccccc1
InChIInChI=1S/C15H22N2O5S2/c18-23(19)13-10-16(24(20,21)17-8-11-22-12-9-17)7-6-15(23)14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyAQGYSVSNIGXNPR-UHFFFAOYSA-N
MW374.48 g/mol
LogP0.43
Rot. Bonds3

About 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192211) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192211
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)N2CCOCC2)CCC1c1ccccc1
InChIInChI=1S/C15H22N2O5S2/c18-23(19)13-10-16(24(20,21)17-8-11-22-12-9-17)7-6-15(23)14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyAQGYSVSNIGXNPR-UHFFFAOYSA-N
XLogP0.43
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192211) is 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)N2CCOCC2)CCC1c1ccccc1.
What is the InChIKey of 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is AQGYSVSNIGXNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c18-23(19)13-10-16(24(20,21)17-8-11-22-12-9-17)7-6-15(23)14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 374.48 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).