2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide

C16H11Cl2F2N3O2S2 — CID 2805489

IUPAC2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide
SMILESCCc1cnc(NS(=O)(=O)c2cc(Cl)sc2Cl)nc1-c1c(F)cccc1F
InChIInChI=1S/C16H11Cl2F2N3O2S2/c1-2-8-7-21-16(22-14(8)13-9(19)4-3-5-10(13)20)23-27(24,25)11-6-12(17)26-15(11)18/h3-7H,2H2,1H3,(H,21,22,23)
InChIKeyJRYPCSPXJJCGDW-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.15
Rot. Bonds5

About 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide

2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide (PubChem CID 2805489) has the molecular formula C16H11Cl2F2N3O2S2 and a molecular weight of 450.32 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide
PubChem CID2805489
Molecular FormulaC16H11Cl2F2N3O2S2
Molecular Weight450.32 g/mol
Exact Mass448.96
IUPAC Name2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide
SMILESCCc1cnc(NS(=O)(=O)c2cc(Cl)sc2Cl)nc1-c1c(F)cccc1F
InChIInChI=1S/C16H11Cl2F2N3O2S2/c1-2-8-7-21-16(22-14(8)13-9(19)4-3-5-10(13)20)23-27(24,25)11-6-12(17)26-15(11)18/h3-7H,2H2,1H3,(H,21,22,23)
InChIKeyJRYPCSPXJJCGDW-UHFFFAOYSA-N
XLogP5.15
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide (CID 2805489) is 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide is CCc1cnc(NS(=O)(=O)c2cc(Cl)sc2Cl)nc1-c1c(F)cccc1F.
What is the InChIKey of 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide?
The InChIKey is JRYPCSPXJJCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N3O2S2/c1-2-8-7-21-16(22-14(8)13-9(19)4-3-5-10(13)20)23-27(24,25)11-6-12(17)26-15(11)18/h3-7H,2H2,1H3,(H,21,22,23).
What are the key properties of 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide?
2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide has a molecular weight of 450.32 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 2805489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).