4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide

C17H27N3O3S — CID 113074464

IUPAC4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide
SMILESCC(C)CC(=O)N1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-14(2)13-17(21)20-11-9-19(10-12-20)8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,14H,7-13H2,1-2H3,(H2,18,22,23)
InChIKeyXUTFCQXSCOPGQJ-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.07
Rot. Bonds6

About 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide

4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 113074464) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide
PubChem CID113074464
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide
SMILESCC(C)CC(=O)N1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-14(2)13-17(21)20-11-9-19(10-12-20)8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,14H,7-13H2,1-2H3,(H2,18,22,23)
InChIKeyXUTFCQXSCOPGQJ-UHFFFAOYSA-N
XLogP1.07
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 95750555
N-pentyl-4-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboxamide
CID 113109842
N-prop-2-enyl-4-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboxamide
CID 113103670
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
N-(oxolan-2-ylmethyl)-4-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboxamide
CID 113105545
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
3-(4-fluorophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one
CID 55924108
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 110629304

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide (CID 113074464) is 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide is CC(C)CC(=O)N1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is XUTFCQXSCOPGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14(2)13-17(21)20-11-9-19(10-12-20)8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,14H,7-13H2,1-2H3,(H2,18,22,23).
What are the key properties of 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide?
4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 113074464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).