2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide

C21H30N6O3S2 — CID 55933198

IUPAC2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O3S2/c1-31-17-8-19(25-32(29,30)18-6-3-2-4-7-18)20(28)22-11-12-26-13-15-27(16-14-26)21-23-9-5-10-24-21/h2-7,9-10,19,25H,8,11-17H2,1H3,(H,22,28)
InChIKeyIAZXFOYUFOMUML-UHFFFAOYSA-N
MW478.64 g/mol
LogP0.81
Rot. Bonds11

About 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide

2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide (PubChem CID 55933198) has the molecular formula C21H30N6O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
PubChem CID55933198
Molecular FormulaC21H30N6O3S2
Molecular Weight478.64 g/mol
Exact Mass478.18
IUPAC Name2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O3S2/c1-31-17-8-19(25-32(29,30)18-6-3-2-4-7-18)20(28)22-11-12-26-13-15-27(16-14-26)21-23-9-5-10-24-21/h2-7,9-10,19,25H,8,11-17H2,1H3,(H,22,28)
InChIKeyIAZXFOYUFOMUML-UHFFFAOYSA-N
XLogP0.81
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55617978
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
2-(benzenesulfonamido)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-phenylethyl)butanamide
CID 55574026
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]butanamide
CID 55617615
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55679141
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
2-(benzenesulfonamido)-N-methyl-4-methylsulfanyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 55415507
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55635522

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide (CID 55933198) is 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is IAZXFOYUFOMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S2/c1-31-17-8-19(25-32(29,30)18-6-3-2-4-7-18)20(28)22-11-12-26-13-15-27(16-14-26)21-23-9-5-10-24-21/h2-7,9-10,19,25H,8,11-17H2,1H3,(H,22,28).
What are the key properties of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide?
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 478.64 g/mol, XLogP of 0.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 55933198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).