2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide

C19H29N3O5S — CID 51717166

IUPAC2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29N3O5S/c1-19(2,3)14-5-7-15(8-6-14)28(25,26)22-11-9-21-18(24)16(22)13-17(23)20-10-12-27-4/h5-8,16H,9-13H2,1-4H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyGSYPXTZATYCYTH-INIZCTEOSA-N
MW411.52 g/mol
LogP0.63
Rot. Bonds7

About 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 51717166) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID51717166
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H29N3O5S/c1-19(2,3)14-5-7-15(8-6-14)28(25,26)22-11-9-21-18(24)16(22)13-17(23)20-10-12-27-4/h5-8,16H,9-13H2,1-4H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyGSYPXTZATYCYTH-INIZCTEOSA-N
XLogP0.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42655576
2-[3-oxo-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetamide
CID 141109534
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788
N-[(1R)-6-[(2-methoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 69256682
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 7441886
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 45494569

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide (CID 51717166) is 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is GSYPXTZATYCYTH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-19(2,3)14-5-7-15(8-6-14)28(25,26)22-11-9-21-18(24)16(22)13-17(23)20-10-12-27-4/h5-8,16H,9-13H2,1-4H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 411.52 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 51717166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).