[6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C26H24ClF2NO6S — CID 18188533

IUPAC[6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIInChI=1S/C26H24ClF2NO6S/c1-2-10-33-11-12-34-22-9-8-21-23(25(22)36-26(28)29)19-7-6-16(15-37(30,31)32)13-20(19)24(35-21)17-4-3-5-18(27)14-17/h2-9,13-14,24,26H,1,10-12,15H2,(H2,30,31,32)
InChIKeyUFGOXZGULCAWSS-UHFFFAOYSA-N
MW552.00 g/mol
LogP5.46
Rot. Bonds11

About [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188533) has the molecular formula C26H24ClF2NO6S and a molecular weight of 552.00 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188533
Molecular FormulaC26H24ClF2NO6S
Molecular Weight552.00 g/mol
Exact Mass551.10
IUPAC Name[6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(Cl)c1)O2
InChIInChI=1S/C26H24ClF2NO6S/c1-2-10-33-11-12-34-22-9-8-21-23(25(22)36-26(28)29)19-7-6-16(15-37(30,31)32)13-20(19)24(35-21)17-4-3-5-18(27)14-17/h2-9,13-14,24,26H,1,10-12,15H2,(H2,30,31,32)
InChIKeyUFGOXZGULCAWSS-UHFFFAOYSA-N
XLogP5.46
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.00
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188533) is [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(Cl)c1)O2.
What is the InChIKey of [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is UFGOXZGULCAWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2NO6S/c1-2-10-33-11-12-34-22-9-8-21-23(25(22)36-26(28)29)19-7-6-16(15-37(30,31)32)13-20(19)24(35-21)17-4-3-5-18(27)14-17/h2-9,13-14,24,26H,1,10-12,15H2,(H2,30,31,32).
What are the key properties of [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 552.00 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).