2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide

C22H28N4O4S2 — CID 55679141

IUPAC2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-31-14-11-20(25-32(29,30)19-5-3-2-4-6-19)22(28)24-15-17-7-9-18(10-8-17)26-13-12-23-21(27)16-26/h2-10,20,25H,11-16H2,1H3,(H,23,27)(H,24,28)
InChIKeyIMDOZVYYXZCESY-UHFFFAOYSA-N
MW476.62 g/mol
LogP1.34
Rot. Bonds10

About 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide

2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide (PubChem CID 55679141) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
PubChem CID55679141
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-31-14-11-20(25-32(29,30)19-5-3-2-4-6-19)22(28)24-15-17-7-9-18(10-8-17)26-13-12-23-21(27)16-26/h2-10,20,25H,11-16H2,1H3,(H,23,27)(H,24,28)
InChIKeyIMDOZVYYXZCESY-UHFFFAOYSA-N
XLogP1.34
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 46443231
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
CID 95766756
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 55933198
2-(benzenesulfonamido)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-phenylethyl)butanamide
CID 55574026
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39474252
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
(2S)-2-(benzenesulfonamido)-N-benzyl-4-methylsulfonylbutanamide
CID 9041162

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide (CID 55679141) is 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
The InChIKey is IMDOZVYYXZCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-31-14-11-20(25-32(29,30)19-5-3-2-4-6-19)22(28)24-15-17-7-9-18(10-8-17)26-13-12-23-21(27)16-26/h2-10,20,25H,11-16H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide has a molecular weight of 476.62 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 55679141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).