4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide

C20H25N3O4S2 — CID 41170115

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C20H25N3O4S2/c1-16(18-8-5-15-28-18)21-19(24)9-10-20(25)22-11-13-23(14-12-22)29(26,27)17-6-3-2-4-7-17/h2-8,15-16H,9-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyNJWJOFBSBPVFSV-INIZCTEOSA-N
MW435.57 g/mol
LogP2.24
Rot. Bonds7

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide (PubChem CID 41170115) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
PubChem CID41170115
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C20H25N3O4S2/c1-16(18-8-5-15-28-18)21-19(24)9-10-20(25)22-11-13-23(14-12-22)29(26,27)17-6-3-2-4-7-17/h2-8,15-16H,9-14H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyNJWJOFBSBPVFSV-INIZCTEOSA-N
XLogP2.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
CID 55948679
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332694
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332697
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-oxobutanamide
CID 46476766
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1-thiophen-2-ylethylamino)ethanone
CID 112769582
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-(1-thiophen-2-ylethylamino)ethanone
CID 112769581
4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
CID 43399724
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8749332
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 55470701

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide (CID 41170115) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide is C[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccs1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The InChIKey is NJWJOFBSBPVFSV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-16(18-8-5-15-28-18)21-19(24)9-10-20(25)22-11-13-23(14-12-22)29(26,27)17-6-3-2-4-7-17/h2-8,15-16H,9-14H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide has a molecular weight of 435.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide is sourced from PubChem (CID 41170115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).