5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide

C14H19N3O4S — CID 136588361

IUPAC5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide
SMILESO=C1NCCOc2ccc(S(=O)(=O)N[C@@H]3CCCNC3)cc21
InChIInChI=1S/C14H19N3O4S/c18-14-12-8-11(3-4-13(12)21-7-6-16-14)22(19,20)17-10-2-1-5-15-9-10/h3-4,8,10,15,17H,1-2,5-7,9H2,(H,16,18)/t10-/m1/s1
InChIKeyZQNDZZRHQOEEGA-SNVBAGLBSA-N
MW325.39 g/mol
LogP-0.16
Rot. Bonds3

About 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide

5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide (PubChem CID 136588361) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide.

Molecular Properties

Compound Name5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide
PubChem CID136588361
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide
SMILESO=C1NCCOc2ccc(S(=O)(=O)N[C@@H]3CCCNC3)cc21
InChIInChI=1S/C14H19N3O4S/c18-14-12-8-11(3-4-13(12)21-7-6-16-14)22(19,20)17-10-2-1-5-15-9-10/h3-4,8,10,15,17H,1-2,5-7,9H2,(H,16,18)/t10-/m1/s1
InChIKeyZQNDZZRHQOEEGA-SNVBAGLBSA-N
XLogP-0.16
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide?
The IUPAC name of 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide (CID 136588361) is 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide.
What is the SMILES notation for 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide?
The canonical SMILES for 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide is O=C1NCCOc2ccc(S(=O)(=O)N[C@@H]3CCCNC3)cc21.
What is the InChIKey of 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide?
The InChIKey is ZQNDZZRHQOEEGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O4S/c18-14-12-8-11(3-4-13(12)21-7-6-16-14)22(19,20)17-10-2-1-5-15-9-10/h3-4,8,10,15,17H,1-2,5-7,9H2,(H,16,18)/t10-/m1/s1.
What are the key properties of 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide?
5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide has a molecular weight of 325.39 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[(3R)-piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepine-7-sulfonamide is sourced from PubChem (CID 136588361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).