2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide

C21H25N3O4S — CID 92710403

IUPAC2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H25N3O4S/c1-14-4-7-17(8-5-14)23-20(25)13-19-21(26)22-10-11-24(19)29(27,28)18-9-6-15(2)16(3)12-18/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,26)(H,23,25)/t19-/m1/s1
InChIKeyJZAGFMQJNUDNDH-LJQANCHMSA-N
MW415.52 g/mol
LogP2.13
Rot. Bonds5

About 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide

2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 92710403) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID92710403
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H25N3O4S/c1-14-4-7-17(8-5-14)23-20(25)13-19-21(26)22-10-11-24(19)29(27,28)18-9-6-15(2)16(3)12-18/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,26)(H,23,25)/t19-/m1/s1
InChIKeyJZAGFMQJNUDNDH-LJQANCHMSA-N
XLogP2.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
2-[(2S)-1-(4-acetamidophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 51718679
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-chlorophenyl)acetamide
CID 42655918
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 45495296
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide
CID 42656185
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
2-[(2S)-1-(3,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 41281853
4-(4-methoxy-3-methylphenyl)sulfonyl-3-(4-methylphenyl)piperazin-2-one
CID 110420093
2-[1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 42653788

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide (CID 92710403) is 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is JZAGFMQJNUDNDH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-4-7-17(8-5-14)23-20(25)13-19-21(26)22-10-11-24(19)29(27,28)18-9-6-15(2)16(3)12-18/h4-9,12,19H,10-11,13H2,1-3H3,(H,22,26)(H,23,25)/t19-/m1/s1.
What are the key properties of 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide?
2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 92710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).