N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C20H24FN3O3S2 — CID 46670040

IUPACN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C20H24FN3O3S2/c1-15(16-5-7-17(21)8-6-16)23(2)20(25)14-28-19-10-9-18(13-22-19)29(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3
InChIKeySEAGAESMSFIUJE-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.32
Rot. Bonds7

About N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 46670040) has the molecular formula C20H24FN3O3S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID46670040
Molecular FormulaC20H24FN3O3S2
Molecular Weight437.56 g/mol
Exact Mass437.12
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIInChI=1S/C20H24FN3O3S2/c1-15(16-5-7-17(21)8-6-16)23(2)20(25)14-28-19-10-9-18(13-22-19)29(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3
InChIKeySEAGAESMSFIUJE-UHFFFAOYSA-N
XLogP3.32
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 24571413
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-pyridin-2-ylsulfanylacetamide
CID 134042036
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598
N-(1-cyanocyclohexyl)-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779849
N-[(4-fluorophenyl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46630280
1-(2-methoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976708
N,N-bis(2-methylpropyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55377579
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 7778912
1-[[6-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 25409396
N-(2,6-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779570

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 46670040) is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is CC(c1ccc(F)cc1)N(C)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is SEAGAESMSFIUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S2/c1-15(16-5-7-17(21)8-6-16)23(2)20(25)14-28-19-10-9-18(13-22-19)29(26,27)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 437.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 46670040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).