2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C18H18F3N3O3S2 — CID 27585979

IUPAC2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S2/c19-18(20,21)13-3-5-14(6-4-13)23-16(25)12-28-17-8-7-15(11-22-17)29(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H,23,25)
InChIKeyJHGHFQLQSFHLOB-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.62
Rot. Bonds6

About 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 27585979) has the molecular formula C18H18F3N3O3S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID27585979
Molecular FormulaC18H18F3N3O3S2
Molecular Weight445.49 g/mol
Exact Mass445.07
IUPAC Name2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S2/c19-18(20,21)13-3-5-14(6-4-13)23-16(25)12-28-17-8-7-15(11-22-17)29(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H,23,25)
InChIKeyJHGHFQLQSFHLOB-UHFFFAOYSA-N
XLogP3.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30117066
N-(4-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117204
N-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
N-(2,6-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779570
N-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779532
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7593941

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 27585979) is 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JHGHFQLQSFHLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S2/c19-18(20,21)13-3-5-14(6-4-13)23-16(25)12-28-17-8-7-15(11-22-17)29(26,27)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12H2,(H,23,25).
What are the key properties of 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 445.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27585979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).