(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C22H28N4O3S2 — CID 41088397

IUPAC(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCN1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1
InChIInChI=1S/C22H28N4O3S2/c1-24-13-15-26(16-14-24)31(28,29)19-9-10-20(23-17-19)30-21(18-7-3-2-4-8-18)22(27)25-11-5-6-12-25/h2-4,7-10,17,21H,5-6,11-16H2,1H3/t21-/m0/s1
InChIKeyVMSLNJJVUOMJBW-NRFANRHFSA-N
MW460.63 g/mol
LogP2.47
Rot. Bonds6

About (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 41088397) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID41088397
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCN1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1
InChIInChI=1S/C22H28N4O3S2/c1-24-13-15-26(16-14-24)31(28,29)19-9-10-20(23-17-19)30-21(18-7-3-2-4-8-18)22(27)25-11-5-6-12-25/h2-4,7-10,17,21H,5-6,11-16H2,1H3/t21-/m0/s1
InChIKeyVMSLNJJVUOMJBW-NRFANRHFSA-N
XLogP2.47
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
(2S)-N,N-dimethyl-2-phenyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7602936
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 25408598
1-methyl-4-[(6-phenylsulfanyl-3-pyridinyl)sulfonyl]piperazine
CID 17480565
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
1-[[6-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 25409396
N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
6-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 43015435
(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
CID 40968697
(2R)-N-methyl-N-phenyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 25343806
1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
CID 17412610
4-[(2R)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 27965568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 41088397) is (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is CN1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1.
What is the InChIKey of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is VMSLNJJVUOMJBW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-24-13-15-26(16-14-24)31(28,29)19-9-10-20(23-17-19)30-21(18-7-3-2-4-8-18)22(27)25-11-5-6-12-25/h2-4,7-10,17,21H,5-6,11-16H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 460.63 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 41088397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).