[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate

C21H15F6NO5S — CID 2815462

IUPAC[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H15F6NO5S/c1-12-2-5-17(6-3-12)34(30,31)28-19(29)32-11-16-4-7-18(33-16)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-10H,11H2,1H3,(H,28,29)
InChIKeyKNIWDKVHLYRKLB-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.91
Rot. Bonds5

About [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate

[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 2815462) has the molecular formula C21H15F6NO5S and a molecular weight of 507.41 g/mol. Its IUPAC name is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID2815462
Molecular FormulaC21H15F6NO5S
Molecular Weight507.41 g/mol
Exact Mass507.06
IUPAC Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C21H15F6NO5S/c1-12-2-5-17(6-3-12)34(30,31)28-19(29)32-11-16-4-7-18(33-16)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-10H,11H2,1H3,(H,28,29)
InChIKeyKNIWDKVHLYRKLB-UHFFFAOYSA-N
XLogP5.91
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
4-bromobutyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58612402
methyl 2-amino-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
CID 170884286
2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86611501
N-[2-ethoxy-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 169371438
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235724
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate (CID 2815462) is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is KNIWDKVHLYRKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO5S/c1-12-2-5-17(6-3-12)34(30,31)28-19(29)32-11-16-4-7-18(33-16)13-8-14(20(22,23)24)10-15(9-13)21(25,26)27/h2-10H,11H2,1H3,(H,28,29).
What are the key properties of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate?
[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 507.41 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 2815462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).