[3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide

C18H16BrF2NO4S — CID 18189249

IUPAC[3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide
SMILESC=CCC1Oc2cc(Br)cc(OC(F)F)c2-c2cc(CS(N)(=O)=O)ccc21
InChIInChI=1S/C18H16BrF2NO4S/c1-2-3-14-12-5-4-10(9-27(22,23)24)6-13(12)17-15(25-14)7-11(19)8-16(17)26-18(20)21/h2,4-8,14,18H,1,3,9H2,(H2,22,23,24)
InChIKeyIWEBEJQRZABFFJ-UHFFFAOYSA-N
MW460.30 g/mol
LogP4.52
Rot. Bonds6

About [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide

[3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide (PubChem CID 18189249) has the molecular formula C18H16BrF2NO4S and a molecular weight of 460.30 g/mol. Its IUPAC name is [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide.

Molecular Properties

Compound Name[3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide
PubChem CID18189249
Molecular FormulaC18H16BrF2NO4S
Molecular Weight460.30 g/mol
Exact Mass459.00
IUPAC Name[3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide
SMILESC=CCC1Oc2cc(Br)cc(OC(F)F)c2-c2cc(CS(N)(=O)=O)ccc21
InChIInChI=1S/C18H16BrF2NO4S/c1-2-3-14-12-5-4-10(9-27(22,23)24)6-13(12)17-15(25-14)7-11(19)8-16(17)26-18(20)21/h2,4-8,14,18H,1,3,9H2,(H2,22,23,24)
InChIKeyIWEBEJQRZABFFJ-UHFFFAOYSA-N
XLogP4.52
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(difluoromethoxy)-2-hydroxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188692
(3-chloro-1-methoxy-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
CID 18504040
(1-ethylsulfonyl-6-prop-2-enyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
CID 18189437
2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
CID 70026446
[1-(difluoromethoxy)-3-fluoro-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188681
[1-(difluoromethoxy)-6-(3-fluorophenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188680
[6-(4-but-3-enoxybut-2-enyl)-1-methoxy-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 70026257
[1-(difluoromethoxy)-6-pyridin-2-yl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18504013
3-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
CID 70026053
3-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoic acid
CID 18188913
[1-(difluoromethoxy)-6-[3-(methylsulfanylmethoxy)phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189059
[1-(difluoromethoxy)-6-[3-[(E)-4-methoxybut-2-enoxy]phenyl]-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18189041

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide?
The IUPAC name of [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide (CID 18189249) is [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide.
What is the SMILES notation for [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide?
The canonical SMILES for [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide is C=CCC1Oc2cc(Br)cc(OC(F)F)c2-c2cc(CS(N)(=O)=O)ccc21.
What is the InChIKey of [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide?
The InChIKey is IWEBEJQRZABFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2NO4S/c1-2-3-14-12-5-4-10(9-27(22,23)24)6-13(12)17-15(25-14)7-11(19)8-16(17)26-18(20)21/h2,4-8,14,18H,1,3,9H2,(H2,22,23,24).
What are the key properties of [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide?
[3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide has a molecular weight of 460.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-9-yl]methanesulfonamide is sourced from PubChem (CID 18189249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).