4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide

C25H35N3O3S — CID 43921349

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
SMILESCC(C)C(NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C(C)C
InChIInChI=1S/C25H35N3O3S/c1-19(2)24(20(3)4)26-25(29)22-12-10-21(11-13-22)18-27-14-16-28(17-15-27)32(30,31)23-8-6-5-7-9-23/h5-13,19-20,24H,14-18H2,1-4H3,(H,26,29)
InChIKeyLTANAALSSHTIFU-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.60
Rot. Bonds8

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide (PubChem CID 43921349) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
PubChem CID43921349
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
SMILESCC(C)C(NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C(C)C
InChIInChI=1S/C25H35N3O3S/c1-19(2)24(20(3)4)26-25(29)22-12-10-21(11-13-22)18-27-14-16-28(17-15-27)32(30,31)23-8-6-5-7-9-23/h5-13,19-20,24H,14-18H2,1-4H3,(H,26,29)
InChIKeyLTANAALSSHTIFU-UHFFFAOYSA-N
XLogP3.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43886772
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99941907
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylpropyl)benzamide
CID 133229213
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875920
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-naphthalen-2-ylbenzamide
CID 43919632
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide (CID 43921349) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide is CC(C)C(NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C(C)C.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide?
The InChIKey is LTANAALSSHTIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-19(2)24(20(3)4)26-25(29)22-12-10-21(11-13-22)18-27-14-16-28(17-15-27)32(30,31)23-8-6-5-7-9-23/h5-13,19-20,24H,14-18H2,1-4H3,(H,26,29).
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide has a molecular weight of 457.64 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide is sourced from PubChem (CID 43921349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).