2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

C20H17ClF3N3O3S2 — CID 69184040

IUPAC2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)s1)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C20H17ClF3N3O3S2/c1-32(29,30)27(11-15-7-9-17(21)31-15)14-5-2-12(3-6-14)18(19(25)28)13-4-8-16(26-10-13)20(22,23)24/h2-10,18H,11H2,1H3,(H2,25,28)
InChIKeyGFQIVMMSOATOGP-UHFFFAOYSA-N
MW503.96 g/mol
LogP4.40
Rot. Bonds7

About 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 69184040) has the molecular formula C20H17ClF3N3O3S2 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID69184040
Molecular FormulaC20H17ClF3N3O3S2
Molecular Weight503.96 g/mol
Exact Mass503.04
IUPAC Name2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(Cc1ccc(Cl)s1)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C20H17ClF3N3O3S2/c1-32(29,30)27(11-15-7-9-17(21)31-15)14-5-2-12(3-6-14)18(19(25)28)13-4-8-16(26-10-13)20(22,23)24/h2-10,18H,11H2,1H3,(H2,25,28)
InChIKeyGFQIVMMSOATOGP-UHFFFAOYSA-N
XLogP4.40
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 69184040) is 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is CS(=O)(=O)N(Cc1ccc(Cl)s1)c1ccc(C(C(N)=O)c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is GFQIVMMSOATOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S2/c1-32(29,30)27(11-15-7-9-17(21)31-15)14-5-2-12(3-6-14)18(19(25)28)13-4-8-16(26-10-13)20(22,23)24/h2-10,18H,11H2,1H3,(H2,25,28).
What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 503.96 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiophen-2-yl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 69184040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).