N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

C18H19F2N3O3S2 — CID 46625515

IUPACN-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESCC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O3S2/c1-12(18(24)22-13-4-6-15(19)16(20)10-13)27-17-7-5-14(11-21-17)28(25,26)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,24)
InChIKeyAWJSZSOAAGTXQS-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.26
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide

N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (PubChem CID 46625515) has the molecular formula C18H19F2N3O3S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
PubChem CID46625515
Molecular FormulaC18H19F2N3O3S2
Molecular Weight427.50 g/mol
Exact Mass427.08
IUPAC NameN-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
SMILESCC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O3S2/c1-12(18(24)22-13-4-6-15(19)16(20)10-13)27-17-7-5-14(11-21-17)28(25,26)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,24)
InChIKeyAWJSZSOAAGTXQS-UHFFFAOYSA-N
XLogP3.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625514
N-(3-chloro-4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46629867
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
N-(2,5-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46815261
(2R)-N-(3-cyanophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7594080
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230
(2R)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561730
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 27558905
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626
N-(2,6-difluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46617051

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide (CID 46625515) is N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is CC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is AWJSZSOAAGTXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S2/c1-12(18(24)22-13-4-6-15(19)16(20)10-13)27-17-7-5-14(11-21-17)28(25,26)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,24).
What are the key properties of N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide?
N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 427.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 46625515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).