(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

C19H26N3O3S2+ — CID 9036914

IUPAC(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N3O3S2/c1-16(19(23)20-10-9-17-6-5-15-26-17)21-11-13-22(14-12-21)27(24,25)18-7-3-2-4-8-18/h2-8,15-16H,9-14H2,1H3,(H,20,23)/p+1/t16-/m0/s1
InChIKeyDFSJAZSBNBVKCW-INIZCTEOSA-O
MW408.57 g/mol
LogP0.38
Rot. Bonds7

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

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 9036914) has the molecular formula C19H26N3O3S2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID9036914
Molecular FormulaC19H26N3O3S2+
Molecular Weight408.57 g/mol
Exact Mass408.14
IUPAC Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N3O3S2/c1-16(19(23)20-10-9-17-6-5-15-26-17)21-11-13-22(14-12-21)27(24,25)18-7-3-2-4-8-18/h2-8,15-16H,9-14H2,1H3,(H,20,23)/p+1/t16-/m0/s1
InChIKeyDFSJAZSBNBVKCW-INIZCTEOSA-O
XLogP0.38
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 40819018
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
4-(4-formylpiperazin-1-yl)sulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 19258251
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 41173582
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
3-morpholin-4-ylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 27770200
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
(2R)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 9037388
1-(benzenesulfonyl)-N-(2-thiophen-2-ylethyl)piperidine-2-carboxamide
CID 42907960
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 9036914) is (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is C[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is DFSJAZSBNBVKCW-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25N3O3S2/c1-16(19(23)20-10-9-17-6-5-15-26-17)21-11-13-22(14-12-21)27(24,25)18-7-3-2-4-8-18/h2-8,15-16H,9-14H2,1H3,(H,20,23)/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 408.57 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 9036914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).