N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide

C23H21ClN2O3S — CID 66675269

IUPACN-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
SMILESCCC(=C1c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21ClN2O3S/c1-3-18(15-6-4-7-17(12-15)26-30(2,27)28)23-19-8-5-11-25-21(19)14-29-22-13-16(24)9-10-20(22)23/h4-13,26H,3,14H2,1-2H3
InChIKeyXGAXELFZOFBQCJ-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.37
Rot. Bonds4

About N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide

N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide (PubChem CID 66675269) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
PubChem CID66675269
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
SMILESCCC(=C1c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21ClN2O3S/c1-3-18(15-6-4-7-17(12-15)26-30(2,27)28)23-19-8-5-11-25-21(19)14-29-22-13-16(24)9-10-20(22)23/h4-13,26H,3,14H2,1-2H3
InChIKeyXGAXELFZOFBQCJ-UHFFFAOYSA-N
XLogP5.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide (CID 66675269) is N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide is CCC(=C1c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
The InChIKey is XGAXELFZOFBQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-3-18(15-6-4-7-17(12-15)26-30(2,27)28)23-19-8-5-11-25-21(19)14-29-22-13-16(24)9-10-20(22)23/h4-13,26H,3,14H2,1-2H3.
What are the key properties of N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 66675269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).