N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid

C46H37F4NO11S — CID 159041040

IUPACN-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1.Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C26H21F2NO6S.C20H16F2O5/c1-17-20(15-24(34-17)25(30)29-36(31,32)23-5-3-2-4-6-23)16-33-21-11-7-18(8-12-21)19-9-13-22(14-10-19)35-26(27)28;1-12-15(10-18(26-12)19(23)24)11-25-16-6-2-13(3-7-16)14-4-8-17(9-5-14)27-20(21)22/h2-15,26H,16H2,1H3,(H,29,30);2-10,20H,11H2,1H3,(H,23,24)
InChIKeyJWBFKGUPHWHYOH-UHFFFAOYSA-N
MW887.86 g/mol
LogP10.69
Rot. Bonds16

About N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid

N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 159041040) has the molecular formula C46H37F4NO11S and a molecular weight of 887.86 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID159041040
Molecular FormulaC46H37F4NO11S
Molecular Weight887.86 g/mol
Exact Mass887.20
IUPAC NameN-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1.Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C26H21F2NO6S.C20H16F2O5/c1-17-20(15-24(34-17)25(30)29-36(31,32)23-5-3-2-4-6-23)16-33-21-11-7-18(8-12-21)19-9-13-22(14-10-19)35-26(27)28;1-12-15(10-18(26-12)19(23)24)11-25-16-6-2-13(3-7-16)14-4-8-17(9-5-14)27-20(21)22/h2-15,26H,16H2,1H3,(H,29,30);2-10,20H,11H2,1H3,(H,23,24)
InChIKeyJWBFKGUPHWHYOH-UHFFFAOYSA-N
XLogP10.69
TPSA163.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.86
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

Analyze N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 158134117
N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide
CID 18444624
4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide
CID 159596827
4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid;4-[[4-(4-methoxyphenyl)phenoxy]methyl]-5-methyl-N-thiophen-2-ylsulfonylfuran-2-carboxamide
CID 158404154
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
N-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]sulfonyl-2-phenylacetamide
CID 58824159
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
4-[(4-phenylphenoxy)methyl]-5-(trifluoromethyl)furan-2-carboxylic acid
CID 18444588
4-[[5-(hydrazinecarbonyl)-2-methylfuran-3-yl]methoxy]benzamide
CID 63575000
3-methoxy-N-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]sulfonylpropanamide
CID 58824164
5-methyl-4-[[6-(4-methylphenyl)-3-pyridinyl]oxymethyl]furan-2-carboxylic acid
CID 142927254

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 159041040) is N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1.Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is JWBFKGUPHWHYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO6S.C20H16F2O5/c1-17-20(15-24(34-17)25(30)29-36(31,32)23-5-3-2-4-6-23)16-33-21-11-7-18(8-12-21)19-9-13-22(14-10-19)35-26(27)28;1-12-15(10-18(26-12)19(23)24)11-25-16-6-2-13(3-7-16)14-4-8-17(9-5-14)27-20(21)22/h2-15,26H,16H2,1H3,(H,29,30);2-10,20H,11H2,1H3,(H,23,24).
What are the key properties of N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 887.86 g/mol, XLogP of 10.69, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 159041040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).