(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide

C23H32N4O3S2 — CID 25408598

IUPAC(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1
InChIInChI=1S/C23H32N4O3S2/c1-4-8-21(19-9-6-5-7-10-19)25-23(28)18(2)31-22-12-11-20(17-24-22)32(29,30)27-15-13-26(3)14-16-27/h5-7,9-12,17-18,21H,4,8,13-16H2,1-3H3,(H,25,28)/t18-,21-/m0/s1
InChIKeyFHPVMRZPORNNIQ-RXVVDRJESA-N
MW476.67 g/mol
LogP3.16
Rot. Bonds9

About (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide

(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (PubChem CID 25408598) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
PubChem CID25408598
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC Name(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1
InChIInChI=1S/C23H32N4O3S2/c1-4-8-21(19-9-6-5-7-10-19)25-23(28)18(2)31-22-12-11-20(17-24-22)32(29,30)27-15-13-26(3)14-16-27/h5-7,9-12,17-18,21H,4,8,13-16H2,1-3H3,(H,25,28)/t18-,21-/m0/s1
InChIKeyFHPVMRZPORNNIQ-RXVVDRJESA-N
XLogP3.16
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide with MolForge

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Related Compounds

(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 41361926
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 45352159
N-carbamoyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 43031074
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
(2R)-N-benzhydryl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40919685
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
N-(1-phenylbutyl)-2-pyridin-2-ylsulfanylpropanamide
CID 46810322
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41088397
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 25393963
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 27558905
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (CID 25408598) is (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide is CCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
The InChIKey is FHPVMRZPORNNIQ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H32N4O3S2/c1-4-8-21(19-9-6-5-7-10-19)25-23(28)18(2)31-22-12-11-20(17-24-22)32(29,30)27-15-13-26(3)14-16-27/h5-7,9-12,17-18,21H,4,8,13-16H2,1-3H3,(H,25,28)/t18-,21-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide has a molecular weight of 476.67 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 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]-N-[(1S)-1-phenylbutyl]propanamide is sourced from PubChem (CID 25408598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).