[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide

C24H22BrNO5S — CID 18188574

IUPAC[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(OC/C=C/Br)c1)O2
InChIInChI=1S/C24H22BrNO5S/c1-29-21-7-3-8-22-23(21)19-10-9-16(15-32(26,27)28)13-20(19)24(31-22)17-5-2-6-18(14-17)30-12-4-11-25/h2-11,13-14,24H,12,15H2,1H3,(H2,26,27,28)/b11-4+
InChIKeySMCBKTHOZNMREK-NYYWCZLTSA-N
MW516.41 g/mol
LogP4.92
Rot. Bonds7

About [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188574) has the molecular formula C24H22BrNO5S and a molecular weight of 516.41 g/mol. Its IUPAC name is [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188574
Molecular FormulaC24H22BrNO5S
Molecular Weight516.41 g/mol
Exact Mass515.04
IUPAC Name[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(OC/C=C/Br)c1)O2
InChIInChI=1S/C24H22BrNO5S/c1-29-21-7-3-8-22-23(21)19-10-9-16(15-32(26,27)28)13-20(19)24(31-22)17-5-2-6-18(14-17)30-12-4-11-25/h2-11,13-14,24H,12,15H2,1H3,(H2,26,27,28)/b11-4+
InChIKeySMCBKTHOZNMREK-NYYWCZLTSA-N
XLogP4.92
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188574) is [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(OC/C=C/Br)c1)O2.
What is the InChIKey of [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is SMCBKTHOZNMREK-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H22BrNO5S/c1-29-21-7-3-8-22-23(21)19-10-9-16(15-32(26,27)28)13-20(19)24(31-22)17-5-2-6-18(14-17)30-12-4-11-25/h2-11,13-14,24H,12,15H2,1H3,(H2,26,27,28)/b11-4+.
What are the key properties of [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 516.41 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[(E)-3-bromoprop-2-enoxy]phenyl]-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).