2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid

C24H21F2NO6S — CID 70168421

IUPAC2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid
SMILESCCc1cccc(C(=O)O)c1C1Oc2cccc(OC(F)F)c2-c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C24H21F2NO6S/c1-3-13-6-4-7-16(23(28)29)20(13)22-17-12-14(27-34(2,30)31)10-11-15(17)21-18(32-22)8-5-9-19(21)33-24(25)26/h4-12,22,24,27H,3H2,1-2H3,(H,28,29)
InChIKeyKLHSXPAVOZRXTF-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.07
Rot. Bonds7

About 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid

2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid (PubChem CID 70168421) has the molecular formula C24H21F2NO6S and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid.

Molecular Properties

Compound Name2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid
PubChem CID70168421
Molecular FormulaC24H21F2NO6S
Molecular Weight489.50 g/mol
Exact Mass489.11
IUPAC Name2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid
SMILESCCc1cccc(C(=O)O)c1C1Oc2cccc(OC(F)F)c2-c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C24H21F2NO6S/c1-3-13-6-4-7-16(23(28)29)20(13)22-17-12-14(27-34(2,30)31)10-11-15(17)21-18(32-22)8-5-9-19(21)33-24(25)26/h4-12,22,24,27H,3H2,1-2H3,(H,28,29)
InChIKeyKLHSXPAVOZRXTF-UHFFFAOYSA-N
XLogP5.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid?
The IUPAC name of 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid (CID 70168421) is 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid.
What is the SMILES notation for 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid?
The canonical SMILES for 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid is CCc1cccc(C(=O)O)c1C1Oc2cccc(OC(F)F)c2-c2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid?
The InChIKey is KLHSXPAVOZRXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO6S/c1-3-13-6-4-7-16(23(28)29)20(13)22-17-12-14(27-34(2,30)31)10-11-15(17)21-18(32-22)8-5-9-19(21)33-24(25)26/h4-12,22,24,27H,3H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid?
2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid has a molecular weight of 489.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethoxy)-8-(methanesulfonamido)-6H-benzo[c]chromen-6-yl]-3-ethylbenzoic acid is sourced from PubChem (CID 70168421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).