(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide

C20H24N4O5S2 — CID 27558905

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O5S2/c1-14(20(25)22-15-3-5-17-18(11-15)29-13-28-17)30-19-6-4-16(12-21-19)31(26,27)24-9-7-23(2)8-10-24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyAFAUYMLXLQPBAE-AWEZNQCLSA-N
MW464.57 g/mol
LogP1.87
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide (PubChem CID 27558905) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
PubChem CID27558905
Molecular FormulaC20H24N4O5S2
Molecular Weight464.57 g/mol
Exact Mass464.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N4O5S2/c1-14(20(25)22-15-3-5-17-18(11-15)29-13-28-17)30-19-6-4-16(12-21-19)31(26,27)24-9-7-23(2)8-10-24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyAFAUYMLXLQPBAE-AWEZNQCLSA-N
XLogP1.87
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 25393963
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40795762
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
N-(3,4-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625515
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)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 25408598
(2R)-N-(3-cyanophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7594080
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
N-cycloheptyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46625230

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide (CID 27558905) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide is C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is AFAUYMLXLQPBAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-14(20(25)22-15-3-5-17-18(11-15)29-13-28-17)30-19-6-4-16(12-21-19)31(26,27)24-9-7-23(2)8-10-24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 464.57 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 27558905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).