2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone

C25H34ClN3O3S — CID 110829873

IUPAC2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccccc3Cl)N(C)C)c2)C1
InChIInChI=1S/C25H34ClN3O3S/c1-18-12-19(2)17-29(16-18)33(31,32)21-9-7-8-20(13-21)25(30)15-27-14-24(28(3)4)22-10-5-6-11-23(22)26/h5-11,13,18-19,24,27H,12,14-17H2,1-4H3
InChIKeyNSPKBQONMAGUKR-UHFFFAOYSA-N
MW492.09 g/mol
LogP4.08
Rot. Bonds9

About 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829873) has the molecular formula C25H34ClN3O3S and a molecular weight of 492.09 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829873
Molecular FormulaC25H34ClN3O3S
Molecular Weight492.09 g/mol
Exact Mass491.20
IUPAC Name2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccccc3Cl)N(C)C)c2)C1
InChIInChI=1S/C25H34ClN3O3S/c1-18-12-19(2)17-29(16-18)33(31,32)21-9-7-8-20(13-21)25(30)15-27-14-24(28(3)4)22-10-5-6-11-23(22)26/h5-11,13,18-19,24,27H,12,14-17H2,1-4H3
InChIKeyNSPKBQONMAGUKR-UHFFFAOYSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.09
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
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
2-[[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829871
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829029
3-[2-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828908
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
2-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829599
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
CID 110824881

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829873) is 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccccc3Cl)N(C)C)c2)C1.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is NSPKBQONMAGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3S/c1-18-12-19(2)17-29(16-18)33(31,32)21-9-7-8-20(13-21)25(30)15-27-14-24(28(3)4)22-10-5-6-11-23(22)26/h5-11,13,18-19,24,27H,12,14-17H2,1-4H3.
What are the key properties of 2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 492.09 g/mol, XLogP of 4.08, 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-(dimethylamino)ethyl]amino]-1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).