3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C15H13ClN2O4S — CID 50812335

IUPAC3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C15H13ClN2O4S/c1-18(2)23(20,21)10-4-6-13-11(8-10)15(19)17-12-7-9(16)3-5-14(12)22-13/h3-8H,1-2H3,(H,17,19)
InChIKeyWVDBXZKQHQCQAZ-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.95
Rot. Bonds2

About 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812335) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812335
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C15H13ClN2O4S/c1-18(2)23(20,21)10-4-6-13-11(8-10)15(19)17-12-7-9(16)3-5-14(12)22-13/h3-8H,1-2H3,(H,17,19)
InChIKeyWVDBXZKQHQCQAZ-UHFFFAOYSA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812335) is 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2.
What is the InChIKey of 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is WVDBXZKQHQCQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-18(2)23(20,21)10-4-6-13-11(8-10)15(19)17-12-7-9(16)3-5-14(12)22-13/h3-8H,1-2H3,(H,17,19).
What are the key properties of 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 352.80 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).