2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C27H36ClN3O3S — CID 110829462

IUPAC2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccccc3Cl)N3CCCCC3)c2)C1
InChIInChI=1S/C27H36ClN3O3S/c1-21-9-8-16-31(20-21)35(33,34)23-11-7-10-22(17-23)27(32)19-29-18-26(30-14-5-2-6-15-30)24-12-3-4-13-25(24)28/h3-4,7,10-13,17,21,26,29H,2,5-6,8-9,14-16,18-20H2,1H3
InChIKeyISMYSAPIDBEILY-UHFFFAOYSA-N
MW518.12 g/mol
LogP4.76
Rot. Bonds9

About 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829462) has the molecular formula C27H36ClN3O3S and a molecular weight of 518.12 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829462
Molecular FormulaC27H36ClN3O3S
Molecular Weight518.12 g/mol
Exact Mass517.22
IUPAC Name2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccccc3Cl)N3CCCCC3)c2)C1
InChIInChI=1S/C27H36ClN3O3S/c1-21-9-8-16-31(20-21)35(33,34)23-11-7-10-22(17-23)27(32)19-29-18-26(30-14-5-2-6-15-30)24-12-3-4-13-25(24)28/h3-4,7,10-13,17,21,26,29H,2,5-6,8-9,14-16,18-20H2,1H3
InChIKeyISMYSAPIDBEILY-UHFFFAOYSA-N
XLogP4.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.12
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone with MolForge

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Related Compounds

2-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829463
2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829458
2-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829599
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828089
2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829317
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829873
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829462) is 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccccc3Cl)N3CCCCC3)c2)C1.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is ISMYSAPIDBEILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3S/c1-21-9-8-16-31(20-21)35(33,34)23-11-7-10-22(17-23)27(32)19-29-18-26(30-14-5-2-6-15-30)24-12-3-4-13-25(24)28/h3-4,7,10-13,17,21,26,29H,2,5-6,8-9,14-16,18-20H2,1H3.
What are the key properties of 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 518.12 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).