[3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate

C19H14F3NO6S2 — CID 68799835

IUPAC[3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)sc1OC(=O)O
InChIInChI=1S/C19H14F3NO6S2/c1-11-5-2-3-8-16(11)31(26,27)23-14-10-15(30-17(14)28-18(24)25)12-6-4-7-13(9-12)29-19(20,21)22/h2-10,23H,1H3,(H,24,25)
InChIKeyBELFIVOWFCPBFU-UHFFFAOYSA-N
MW473.45 g/mol
LogP5.48
Rot. Bonds6

About [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate

[3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 68799835) has the molecular formula C19H14F3NO6S2 and a molecular weight of 473.45 g/mol. Its IUPAC name is [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate
PubChem CID68799835
Molecular FormulaC19H14F3NO6S2
Molecular Weight473.45 g/mol
Exact Mass473.02
IUPAC Name[3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)sc1OC(=O)O
InChIInChI=1S/C19H14F3NO6S2/c1-11-5-2-3-8-16(11)31(26,27)23-14-10-15(30-17(14)28-18(24)25)12-6-4-7-13(9-12)29-19(20,21)22/h2-10,23H,1H3,(H,24,25)
InChIKeyBELFIVOWFCPBFU-UHFFFAOYSA-N
XLogP5.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate (CID 68799835) is [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate is Cc1ccccc1S(=O)(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)sc1OC(=O)O.
What is the InChIKey of [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is BELFIVOWFCPBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO6S2/c1-11-5-2-3-8-16(11)31(26,27)23-14-10-15(30-17(14)28-18(24)25)12-6-4-7-13(9-12)29-19(20,21)22/h2-10,23H,1H3,(H,24,25).
What are the key properties of [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate?
[3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 473.45 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).