2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide

C21H27N3O3S — CID 55351317

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)
InChIKeyFHDCKMQHDRVTAX-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.64
Rot. Bonds5

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide (PubChem CID 55351317) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
PubChem CID55351317
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)
InChIKeyFHDCKMQHDRVTAX-UHFFFAOYSA-N
XLogP2.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97070852
(2S)-N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2509327
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
methyl N-[(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanoyl]carbamate
CID 8691372
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
N-(3,5-dichlorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 4966840
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858
(2S)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066635
(2R)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066636
(2R)-N-(3-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide (CID 55351317) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide is Cc1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide?
The InChIKey is FHDCKMQHDRVTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-9-10-20(15-17(16)2)28(26,27)24-13-11-23(12-14-24)18(3)21(25)22-19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25).
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide has a molecular weight of 401.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 55351317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).