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

C23H22Cl2N2O3S — CID 24759978

IUPACN-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride
SMILESCC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C23H21ClN2O3S.ClH/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+;
InChIKeyLMVMXUXCQMBTPW-XHMOQMQQSA-N
MW477.41 g/mol
LogP5.79
Rot. Bonds4

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

N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 24759978) has the molecular formula C23H22Cl2N2O3S and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID24759978
Molecular FormulaC23H22Cl2N2O3S
Molecular Weight477.41 g/mol
Exact Mass476.07
IUPAC NameN-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride
SMILESCC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C23H21ClN2O3S.ClH/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+;
InChIKeyLMVMXUXCQMBTPW-XHMOQMQQSA-N
XLogP5.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 55.79
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;hydrochloride?
The IUPAC name of N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride (CID 24759978) is N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride is CC/C(=C1\c2ccc(Cl)cc2OCc2ncccc21)c1cccc(NS(C)(=O)=O)c1.Cl.
What is the InChIKey of N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is LMVMXUXCQMBTPW-XHMOQMQQSA-N. The full InChI is InChI=1S/C23H21ClN2O3S.ClH/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;hydrochloride?
N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 477.41 g/mol, XLogP of 5.79, 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;hydrochloride is sourced from PubChem (CID 24759978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).