4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine

C14H13ClN2O3S — CID 75388842

IUPAC4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1cncc(Cl)c1)N1CCOc2ccccc2C1
InChIInChI=1S/C14H13ClN2O3S/c15-12-7-13(9-16-8-12)21(18,19)17-5-6-20-14-4-2-1-3-11(14)10-17/h1-4,7-9H,5-6,10H2
InChIKeyATYCVGZOLXUGMM-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.32
Rot. Bonds2

About 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 75388842) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID75388842
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1cncc(Cl)c1)N1CCOc2ccccc2C1
InChIInChI=1S/C14H13ClN2O3S/c15-12-7-13(9-16-8-12)21(18,19)17-5-6-20-14-4-2-1-3-11(14)10-17/h1-4,7-9H,5-6,10H2
InChIKeyATYCVGZOLXUGMM-UHFFFAOYSA-N
XLogP2.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 75388842) is 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(c1cncc(Cl)c1)N1CCOc2ccccc2C1.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ATYCVGZOLXUGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-12-7-13(9-16-8-12)21(18,19)17-5-6-20-14-4-2-1-3-11(14)10-17/h1-4,7-9H,5-6,10H2.
What are the key properties of 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 324.79 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)sulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 75388842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).