[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate

C18H13ClFNO5S2 — CID 68799436

IUPAC[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(F)c(Cl)c2)sc1OC(=O)O
InChIInChI=1S/C18H13ClFNO5S2/c1-10-4-2-3-5-16(10)28(24,25)21-14-9-15(27-17(14)26-18(22)23)11-6-7-13(20)12(19)8-11/h2-9,21H,1H3,(H,22,23)
InChIKeyFVRHBGOWZFVXJG-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.37
Rot. Bonds5

About [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate

[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68799436) has the molecular formula C18H13ClFNO5S2 and a molecular weight of 441.89 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
PubChem CID68799436
Molecular FormulaC18H13ClFNO5S2
Molecular Weight441.89 g/mol
Exact Mass440.99
IUPAC Name[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(F)c(Cl)c2)sc1OC(=O)O
InChIInChI=1S/C18H13ClFNO5S2/c1-10-4-2-3-5-16(10)28(24,25)21-14-9-15(27-17(14)26-18(22)23)11-6-7-13(20)12(19)8-11/h2-9,21H,1H3,(H,22,23)
InChIKeyFVRHBGOWZFVXJG-UHFFFAOYSA-N
XLogP5.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate (CID 68799436) is [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate is Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(F)c(Cl)c2)sc1OC(=O)O.
What is the InChIKey of [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is FVRHBGOWZFVXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO5S2/c1-10-4-2-3-5-16(10)28(24,25)21-14-9-15(27-17(14)26-18(22)23)11-6-7-13(20)12(19)8-11/h2-9,21H,1H3,(H,22,23).
What are the key properties of [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
[5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 441.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).