N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide

C20H18ClFN2O2S2 — CID 155040725

IUPACN-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(C4(CF)CC4)c3)cs2)c(Cl)c1
InChIInChI=1S/C20H18ClFN2O2S2/c1-28(25,26)24-15-2-3-16(17(21)10-15)18-8-14(11-27-18)13-4-7-23-19(9-13)20(12-22)5-6-20/h2-4,7-11,24H,5-6,12H2,1H3
InChIKeyWGYGWMMLBYYBTO-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.50
Rot. Bonds6

About N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 155040725) has the molecular formula C20H18ClFN2O2S2 and a molecular weight of 436.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID155040725
Molecular FormulaC20H18ClFN2O2S2
Molecular Weight436.96 g/mol
Exact Mass436.05
IUPAC NameN-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(C4(CF)CC4)c3)cs2)c(Cl)c1
InChIInChI=1S/C20H18ClFN2O2S2/c1-28(25,26)24-15-2-3-16(17(21)10-15)18-8-14(11-27-18)13-4-7-23-19(9-13)20(12-22)5-6-20/h2-4,7-11,24H,5-6,12H2,1H3
InChIKeyWGYGWMMLBYYBTO-UHFFFAOYSA-N
XLogP5.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide (CID 155040725) is N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(C4(CF)CC4)c3)cs2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is WGYGWMMLBYYBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2S2/c1-28(25,26)24-15-2-3-16(17(21)10-15)18-8-14(11-27-18)13-4-7-23-19(9-13)20(12-22)5-6-20/h2-4,7-11,24H,5-6,12H2,1H3.
What are the key properties of N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 436.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 155040725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).