2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C26H34ClN3O3S — CID 110829317

IUPAC2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccc(Cl)cc3)N3CCCC3)c2)CC1
InChIInChI=1S/C26H34ClN3O3S/c1-20-11-15-30(16-12-20)34(32,33)24-6-4-5-22(17-24)26(31)19-28-18-25(29-13-2-3-14-29)21-7-9-23(27)10-8-21/h4-10,17,20,25,28H,2-3,11-16,18-19H2,1H3
InChIKeyYIKHEXDVKJPJQS-UHFFFAOYSA-N
MW504.10 g/mol
LogP4.37
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829317) has the molecular formula C26H34ClN3O3S and a molecular weight of 504.10 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829317
Molecular FormulaC26H34ClN3O3S
Molecular Weight504.10 g/mol
Exact Mass503.20
IUPAC Name2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccc(Cl)cc3)N3CCCC3)c2)CC1
InChIInChI=1S/C26H34ClN3O3S/c1-20-11-15-30(16-12-20)34(32,33)24-6-4-5-22(17-24)26(31)19-28-18-25(29-13-2-3-14-29)21-7-9-23(27)10-8-21/h4-10,17,20,25,28H,2-3,11-16,18-19H2,1H3
InChIKeyYIKHEXDVKJPJQS-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.10
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-chlorophenyl)-2-(diethylamino)ethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829315
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-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829462
2-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829452
1-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
CID 110825336
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[(2-morpholin-4-yl-2-phenylethyl)amino]ethanone
CID 110828347
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828342
2-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829599
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829317) is 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3ccc(Cl)cc3)N3CCCC3)c2)CC1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is YIKHEXDVKJPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3S/c1-20-11-15-30(16-12-20)34(32,33)24-6-4-5-22(17-24)26(31)19-28-18-25(29-13-2-3-14-29)21-7-9-23(27)10-8-21/h4-10,17,20,25,28H,2-3,11-16,18-19H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 504.10 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).