N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide

C23H31N3O3S — CID 132668830

IUPACN-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide
SMILESCCC(C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O3S/c1-4-22(26(30(3,28)29)21-12-8-9-19(2)17-21)23(27)25-15-13-24(14-16-25)18-20-10-6-5-7-11-20/h5-12,17,22H,4,13-16,18H2,1-3H3
InChIKeyIATZOMZEQMREIR-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.88
Rot. Bonds7

About N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide

N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide (PubChem CID 132668830) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide
PubChem CID132668830
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide
SMILESCCC(C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O3S/c1-4-22(26(30(3,28)29)21-12-8-9-19(2)17-21)23(27)25-15-13-24(14-16-25)18-20-10-6-5-7-11-20/h5-12,17,22H,4,13-16,18H2,1-3H3
InChIKeyIATZOMZEQMREIR-UHFFFAOYSA-N
XLogP2.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95118898
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
CID 132673624
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123776
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
N-(3-methylphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 95119028
N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 95118984
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133234955
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132667710

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide (CID 132668830) is N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide is CCC(C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide?
The InChIKey is IATZOMZEQMREIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-4-22(26(30(3,28)29)21-12-8-9-19(2)17-21)23(27)25-15-13-24(14-16-25)18-20-10-6-5-7-11-20/h5-12,17,22H,4,13-16,18H2,1-3H3.
What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide?
N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-N-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 132668830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).