N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide

C27H27NO4S — CID 10434442

IUPACN-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide
SMILESC/C(=C1/c2ccccc2COc2cc(OCC3CC3)ccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H27NO4S/c1-18(20-7-5-8-22(14-20)28-33(2,29)30)27-24-9-4-3-6-21(24)17-32-26-15-23(12-13-25(26)27)31-16-19-10-11-19/h3-9,12-15,19,28H,10-11,16-17H2,1-2H3/b27-18+
InChIKeyWQJVCBCCAKVPDC-OVVQPSECSA-N
MW461.58 g/mol
LogP5.72
Rot. Bonds6

About N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide

N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide (PubChem CID 10434442) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide
PubChem CID10434442
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC NameN-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide
SMILESC/C(=C1/c2ccccc2COc2cc(OCC3CC3)ccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H27NO4S/c1-18(20-7-5-8-22(14-20)28-33(2,29)30)27-24-9-4-3-6-21(24)17-32-26-15-23(12-13-25(26)27)31-16-19-10-11-19/h3-9,12-15,19,28H,10-11,16-17H2,1-2H3/b27-18+
InChIKeyWQJVCBCCAKVPDC-OVVQPSECSA-N
XLogP5.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.72
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-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide (CID 10434442) is N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide is C/C(=C1/c2ccccc2COc2cc(OCC3CC3)ccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide?
The InChIKey is WQJVCBCCAKVPDC-OVVQPSECSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-18(20-7-5-8-22(14-20)28-33(2,29)30)27-24-9-4-3-6-21(24)17-32-26-15-23(12-13-25(26)27)31-16-19-10-11-19/h3-9,12-15,19,28H,10-11,16-17H2,1-2H3/b27-18+.
What are the key properties of N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide?
N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide has a molecular weight of 461.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1E)-1-[3-(cyclopropylmethoxy)-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10434442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).