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

C46H37F4NO9S3 — CID 158134117

IUPACN-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1.Cc1oc(C(=O)O)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C26H21F2NO5S2.C20H16F2O4S/c1-17-20(15-24(33-17)25(30)29-36(31,32)23-5-3-2-4-6-23)16-35-22-13-9-19(10-14-22)18-7-11-21(12-8-18)34-26(27)28;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/h2-15,26H,16H2,1H3,(H,29,30);2-10,20H,11H2,1H3,(H,23,24)
InChIKeyFTDDJVDMZODHSO-UHFFFAOYSA-N
MW919.99 g/mol
LogP12.11
Rot. Bonds16

About 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

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 (PubChem CID 158134117) has the molecular formula C46H37F4NO9S3 and a molecular weight of 919.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid
PubChem CID158134117
Molecular FormulaC46H37F4NO9S3
Molecular Weight919.99 g/mol
Exact Mass919.16
IUPAC NameN-(benzenesulfonyl)-4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1.Cc1oc(C(=O)O)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C26H21F2NO5S2.C20H16F2O4S/c1-17-20(15-24(33-17)25(30)29-36(31,32)23-5-3-2-4-6-23)16-35-22-13-9-19(10-14-22)18-7-11-21(12-8-18)34-26(27)28;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/h2-15,26H,16H2,1H3,(H,29,30);2-10,20H,11H2,1H3,(H,23,24)
InChIKeyFTDDJVDMZODHSO-UHFFFAOYSA-N
XLogP12.11
TPSA145.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.99
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1.Cc1oc(C(=O)O)cc1CSc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FTDDJVDMZODHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5S2.C20H16F2O4S/c1-17-20(15-24(33-17)25(30)29-36(31,32)23-5-3-2-4-6-23)16-35-22-13-9-19(10-14-22)18-7-11-21(12-8-18)34-26(27)28;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/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]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid?
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 has a molecular weight of 919.99 g/mol, XLogP of 12.11, 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]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxamide;4-[[4-[4-(difluoromethoxy)phenyl]phenyl]sulfanylmethyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 158134117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).