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

C23H22BrClN2O3S — CID 24759977

IUPACN-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide
SMILESBr.CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21ClN2O3S.BrH/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;1H/b23-18+;
InChIKeyMGFSGNGSFAAMPR-XHMOQMQQSA-N
MW521.86 g/mol
LogP5.95
Rot. Bonds4

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

N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide (PubChem CID 24759977) has the molecular formula C23H22BrClN2O3S and a molecular weight of 521.86 g/mol. Its IUPAC name is N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide.

Molecular Properties

Compound NameN-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide
PubChem CID24759977
Molecular FormulaC23H22BrClN2O3S
Molecular Weight521.86 g/mol
Exact Mass520.02
IUPAC NameN-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide
SMILESBr.CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H21ClN2O3S.BrH/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;1H/b23-18+;
InChIKeyMGFSGNGSFAAMPR-XHMOQMQQSA-N
XLogP5.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.86
LogP ≤ 55.95
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-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide?
The IUPAC name of N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide (CID 24759977) is N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide.
What is the SMILES notation for N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide?
The canonical SMILES for N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide is Br.CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide?
The InChIKey is MGFSGNGSFAAMPR-XHMOQMQQSA-N. The full InChI is InChI=1S/C23H21ClN2O3S.BrH/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;1H/b23-18+;.
What are the key properties of N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide?
N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide has a molecular weight of 521.86 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrobromide is sourced from PubChem (CID 24759977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).