4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide

C23H32N4O3S — CID 55409136

IUPAC4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-18-6-4-5-7-21(18)16-26-12-14-27(15-13-26)23(28)17-25(3)19(2)20-8-10-22(11-9-20)31(24,29)30/h4-11,19H,12-17H2,1-3H3,(H2,24,29,30)
InChIKeyRLBDIBNPIGXKKR-UHFFFAOYSA-N
MW444.60 g/mol
LogP1.98
Rot. Bonds7

About 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide

4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide (PubChem CID 55409136) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
PubChem CID55409136
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C23H32N4O3S/c1-18-6-4-5-7-21(18)16-26-12-14-27(15-13-26)23(28)17-25(3)19(2)20-8-10-22(11-9-20)31(24,29)30/h4-11,19H,12-17H2,1-3H3,(H2,24,29,30)
InChIKeyRLBDIBNPIGXKKR-UHFFFAOYSA-N
XLogP1.98
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[(2-methylphenyl)methyl]amino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410001
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110899232
2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
CID 119912970
2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid
CID 124683757
N-tert-butyl-2-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 8768478
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]thiophene-3-sulfonamide
CID 56912274
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802

Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide (CID 55409136) is 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide is Cc1ccccc1CN1CCN(C(=O)CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
The InChIKey is RLBDIBNPIGXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-18-6-4-5-7-21(18)16-26-12-14-27(15-13-26)23(28)17-25(3)19(2)20-8-10-22(11-9-20)31(24,29)30/h4-11,19H,12-17H2,1-3H3,(H2,24,29,30).
What are the key properties of 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide?
4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 55409136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).