2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C22H28N2O3S — CID 110824705

IUPAC2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1ccc(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1
InChIInChI=1S/C22H28N2O3S/c1-17-8-10-19(11-9-17)14-23-15-22(25)20-6-3-7-21(13-20)28(26,27)24-12-4-5-18(2)16-24/h3,6-11,13,18,23H,4-5,12,14-16H2,1-2H3
InChIKeyMTDLQTYFHGKIHT-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.39
Rot. Bonds7

About 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110824705) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110824705
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCc1ccc(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1
InChIInChI=1S/C22H28N2O3S/c1-17-8-10-19(11-9-17)14-23-15-22(25)20-6-3-7-21(13-20)28(26,27)24-12-4-5-18(2)16-24/h3,6-11,13,18,23H,4-5,12,14-16H2,1-2H3
InChIKeyMTDLQTYFHGKIHT-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(diethylamino)-2-(4-methylphenyl)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829448
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824502
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829463
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829462
ethyl 4-(4-methylphenyl)-2-[[2-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]thiophene-3-carboxylate
CID 110829358
N-(3-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065568
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824134
1-(4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110824705) is 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is Cc1ccc(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is MTDLQTYFHGKIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-8-10-19(11-9-17)14-23-15-22(25)20-6-3-7-21(13-20)28(26,27)24-12-4-5-18(2)16-24/h3,6-11,13,18,23H,4-5,12,14-16H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 400.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110824705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).