N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide

C21H27N3O4S — CID 67141128

IUPACN-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@H](CO)NS(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-16-8-9-17(2)20(14-16)23-10-12-24(13-11-23)21(26)19(15-25)22-29(27,28)18-6-4-3-5-7-18/h3-9,14,19,22,25H,10-13,15H2,1-2H3/t19-/m0/s1
InChIKeyUEIDVILVCOQMIW-IBGZPJMESA-N
MW417.53 g/mol
LogP1.29
Rot. Bonds6

About N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide

N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 67141128) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID67141128
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@H](CO)NS(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O4S/c1-16-8-9-17(2)20(14-16)23-10-12-24(13-11-23)21(26)19(15-25)22-29(27,28)18-6-4-3-5-7-18/h3-9,14,19,22,25H,10-13,15H2,1-2H3/t19-/m0/s1
InChIKeyUEIDVILVCOQMIW-IBGZPJMESA-N
XLogP1.29
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 6723804
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 4647066
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 43889005
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24537371
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
2,5-dichloro-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862792
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
1-(benzenesulfonyl)-4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-propan-2-ylimidazolidin-2-one
CID 25028147
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-sulfonamide
CID 22422642

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide (CID 67141128) is N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide is Cc1ccc(C)c(N2CCN(C(=O)[C@H](CO)NS(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is UEIDVILVCOQMIW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-16-8-9-17(2)20(14-16)23-10-12-24(13-11-23)21(26)19(15-25)22-29(27,28)18-6-4-3-5-7-18/h3-9,14,19,22,25H,10-13,15H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide?
N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67141128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).