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

C45H40Cl2N4O4S — CID 160634702

IUPAC3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
SMILESCC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1.CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21ClN2O3S.C22H19ClN2O/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;1-2-17(14-5-3-6-16(24)11-14)22-18-7-4-10-25-20(18)13-26-21-12-15(23)8-9-19(21)22/h4-13,26H,3,14H2,1-2H3;3-12H,2,13,24H2,1H3/b23-18+;22-17+
InChIKeyRIJRHBBFPDJNOB-IPASKCFNSA-N
MW803.81 g/mol
LogP10.95
Rot. Bonds6

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

3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide (PubChem CID 160634702) has the molecular formula C45H40Cl2N4O4S and a molecular weight of 803.81 g/mol. Its IUPAC name is 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
PubChem CID160634702
Molecular FormulaC45H40Cl2N4O4S
Molecular Weight803.81 g/mol
Exact Mass802.21
IUPAC Name3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
SMILESCC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1.CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21ClN2O3S.C22H19ClN2O/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;1-2-17(14-5-3-6-16(24)11-14)22-18-7-4-10-25-20(18)13-26-21-12-15(23)8-9-19(21)22/h4-13,26H,3,14H2,1-2H3;3-12H,2,13,24H2,1H3/b23-18+;22-17+
InChIKeyRIJRHBBFPDJNOB-IPASKCFNSA-N
XLogP10.95
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.81
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
The IUPAC name of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide (CID 160634702) is 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide.
What is the SMILES notation for 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
The canonical SMILES for 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide is CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(N)c1.CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
The InChIKey is RIJRHBBFPDJNOB-IPASKCFNSA-N. The full InChI is InChI=1S/C23H21ClN2O3S.C22H19ClN2O/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;1-2-17(14-5-3-6-16(24)11-14)22-18-7-4-10-25-20(18)13-26-21-12-15(23)8-9-19(21)22/h4-13,26H,3,14H2,1-2H3;3-12H,2,13,24H2,1H3/b23-18+;22-17+.
What are the key properties of 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide?
3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide has a molecular weight of 803.81 g/mol, XLogP of 10.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 160634702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).