1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

C18H19BrN2O3S2 — CID 46583557

IUPAC1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESCC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3S2/c1-13(18(22)14-4-6-15(19)7-5-14)25-17-9-8-16(12-20-17)26(23,24)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyRXFVFCKGTRVOHU-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.99
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one

1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (PubChem CID 46583557) has the molecular formula C18H19BrN2O3S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
PubChem CID46583557
Molecular FormulaC18H19BrN2O3S2
Molecular Weight455.40 g/mol
Exact Mass454.00
IUPAC Name1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
SMILESCC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3S2/c1-13(18(22)14-4-6-15(19)7-5-14)25-17-9-8-16(12-20-17)26(23,24)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyRXFVFCKGTRVOHU-UHFFFAOYSA-N
XLogP3.99
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38976733
(2S)-1-(3-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38969397
(2S)-1-(4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38974194
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
methyl 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]propanoate
CID 42929024
(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
(2R)-N-methyl-N-phenyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 25343806
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 41081379
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 41204626

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one (CID 46583557) is 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is CC(Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
The InChIKey is RXFVFCKGTRVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S2/c1-13(18(22)14-4-6-15(19)7-5-14)25-17-9-8-16(12-20-17)26(23,24)21-10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one?
1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one has a molecular weight of 455.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one is sourced from PubChem (CID 46583557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).