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

C47H39F4NO9S3 — CID 159596827

IUPAC4-[[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
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1cc(CSc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1.Cc1oc(C(=O)O)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C27H23F2NO5S2.C20H16F2O4S/c1-17-5-3-4-6-25(17)37(32,33)30-26(31)24-15-21(18(2)34-24)16-36-23-13-9-20(10-14-23)19-7-11-22(12-8-19)35-27(28)29;1-12-15(10-18(25-12)19(23)24)11-27-17-8-4-14(5-9-17)13-2-6-16(7-3-13)26-20(21)22/h3-15,27H,16H2,1-2H3,(H,30,31);2-10,20H,11H2,1H3,(H,23,24)
InChIKeyMKYMVRTXAVQOQZ-UHFFFAOYSA-N
MW934.02 g/mol
LogP12.42
Rot. Bonds16

About 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

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 (PubChem CID 159596827) has the molecular formula C47H39F4NO9S3 and a molecular weight of 934.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID159596827
Molecular FormulaC47H39F4NO9S3
Molecular Weight934.02 g/mol
Exact Mass933.17
IUPAC Name4-[[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
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1cc(CSc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1.Cc1oc(C(=O)O)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C27H23F2NO5S2.C20H16F2O4S/c1-17-5-3-4-6-25(17)37(32,33)30-26(31)24-15-21(18(2)34-24)16-36-23-13-9-20(10-14-23)19-7-11-22(12-8-19)35-27(28)29;1-12-15(10-18(25-12)19(23)24)11-27-17-8-4-14(5-9-17)13-2-6-16(7-3-13)26-20(21)22/h3-15,27H,16H2,1-2H3,(H,30,31);2-10,20H,11H2,1H3,(H,23,24)
InChIKeyMKYMVRTXAVQOQZ-UHFFFAOYSA-N
XLogP12.42
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.02
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1S(=O)(=O)NC(=O)c1cc(CSc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1.Cc1oc(C(=O)O)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is MKYMVRTXAVQOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5S2.C20H16F2O4S/c1-17-5-3-4-6-25(17)37(32,33)30-26(31)24-15-21(18(2)34-24)16-36-23-13-9-20(10-14-23)19-7-11-22(12-8-19)35-27(28)29;1-12-15(10-18(25-12)19(23)24)11-27-17-8-4-14(5-9-17)13-2-6-16(7-3-13)26-20(21)22/h3-15,27H,16H2,1-2H3,(H,30,31);2-10,20H,11H2,1H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 934.02 g/mol, XLogP of 12.42, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159596827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).