1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone

C29H37Cl2N3O4S — CID 25106797

IUPAC1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(C(c2ccccc2)N2CCOCC2)CC1)C1CCCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2N3O4S/c30-25-10-9-24(20-26(25)31)39(36,37)34-13-5-4-8-27(34)28(35)21-32-14-11-23(12-15-32)29(22-6-2-1-3-7-22)33-16-18-38-19-17-33/h1-3,6-7,9-10,20,23,27,29H,4-5,8,11-19,21H2
InChIKeyBSAVGALABRLYBO-UHFFFAOYSA-N
MW594.61 g/mol
LogP4.89
Rot. Bonds8

About 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone

1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 25106797) has the molecular formula C29H37Cl2N3O4S and a molecular weight of 594.61 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone
PubChem CID25106797
Molecular FormulaC29H37Cl2N3O4S
Molecular Weight594.61 g/mol
Exact Mass593.19
IUPAC Name1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(C(c2ccccc2)N2CCOCC2)CC1)C1CCCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H37Cl2N3O4S/c30-25-10-9-24(20-26(25)31)39(36,37)34-13-5-4-8-27(34)28(35)21-32-14-11-23(12-15-32)29(22-6-2-1-3-7-22)33-16-18-38-19-17-33/h1-3,6-7,9-10,20,23,27,29H,4-5,8,11-19,21H2
InChIKeyBSAVGALABRLYBO-UHFFFAOYSA-N
XLogP4.89
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-N-[4-[phenyl(pyrrolidin-1-yl)methyl]cyclohexyl]acetamide
CID 66755827
1-(benzenesulfonyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]piperidine-2-carboxamide
CID 55331695
1-(benzenesulfonyl)-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]piperidine-2-carboxamide
CID 55641996
1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 122070238
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[4-[morpholin-4-yl(phenyl)methyl]cyclohexyl]acetamide
CID 66703485
2-(3,4-dichlorophenyl)-2-[(1S,2R)-2-morpholin-4-ylcyclohexyl]acetic acid;hydrochloride
CID 22873280
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 56940721
1-(3-acetylphenyl)sulfonyl-N-(3,4-dichlorophenyl)piperidine-2-carboxamide
CID 60539561
4-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]morpholine
CID 68554209
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 26009196
1-(benzenesulfonyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 43058785
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone (CID 25106797) is 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone is O=C(CN1CCC(C(c2ccccc2)N2CCOCC2)CC1)C1CCCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is BSAVGALABRLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O4S/c30-25-10-9-24(20-26(25)31)39(36,37)34-13-5-4-8-27(34)28(35)21-32-14-11-23(12-15-32)29(22-6-2-1-3-7-22)33-16-18-38-19-17-33/h1-3,6-7,9-10,20,23,27,29H,4-5,8,11-19,21H2.
What are the key properties of 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone?
1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 594.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]-2-[4-[morpholin-4-yl(phenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25106797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).