4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide

C21H27N3O3S — CID 43918409

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17(2)22-21(25)19-10-8-18(9-11-19)16-23-12-14-24(15-13-23)28(26,27)20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,22,25)
InChIKeyRPOQALFIJGMSAE-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.33
Rot. Bonds6

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 43918409) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID43918409
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17(2)22-21(25)19-10-8-18(9-11-19)16-23-12-14-24(15-13-23)28(26,27)20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,22,25)
InChIKeyRPOQALFIJGMSAE-UHFFFAOYSA-N
XLogP2.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.33
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-(2,4-dimethylpentan-3-yl)benzamide
CID 43921349
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-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
[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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide (CID 43918409) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is RPOQALFIJGMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17(2)22-21(25)19-10-8-18(9-11-19)16-23-12-14-24(15-13-23)28(26,27)20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,22,25).
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 2.33, 6 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-propan-2-ylbenzamide is sourced from PubChem (CID 43918409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).