[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone

C33H38Cl2N2O4S — CID 18177166

IUPAC[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(CCCN2CCC(O)CC2CS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C33H38Cl2N2O4S/c34-30-14-13-26(21-31(30)35)33(17-8-19-37(24-33)32(39)25-9-3-1-4-10-25)16-7-18-36-20-15-28(38)22-27(36)23-42(40,41)29-11-5-2-6-12-29/h1-6,9-14,21,27-28,38H,7-8,15-20,22-24H2
InChIKeyJKCMNNVRDGYZRM-UHFFFAOYSA-N
MW629.65 g/mol
LogP6.25
Rot. Bonds9

About [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone

[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone (PubChem CID 18177166) has the molecular formula C33H38Cl2N2O4S and a molecular weight of 629.65 g/mol. Its IUPAC name is [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
PubChem CID18177166
Molecular FormulaC33H38Cl2N2O4S
Molecular Weight629.65 g/mol
Exact Mass628.19
IUPAC Name[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(CCCN2CCC(O)CC2CS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C33H38Cl2N2O4S/c34-30-14-13-26(21-31(30)35)33(17-8-19-37(24-33)32(39)25-9-3-1-4-10-25)16-7-18-36-20-15-28(38)22-27(36)23-42(40,41)29-11-5-2-6-12-29/h1-6,9-14,21,27-28,38H,7-8,15-20,22-24H2
InChIKeyJKCMNNVRDGYZRM-UHFFFAOYSA-N
XLogP6.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
CID 18177172
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 54045668
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
CID 22741745
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
3-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 23294214
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
CID 22741815
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
CID 22741788

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone (CID 18177166) is [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCC(CCCN2CCC(O)CC2CS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The InChIKey is JKCMNNVRDGYZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N2O4S/c34-30-14-13-26(21-31(30)35)33(17-8-19-37(24-33)32(39)25-9-3-1-4-10-25)16-7-18-36-20-15-28(38)22-27(36)23-42(40,41)29-11-5-2-6-12-29/h1-6,9-14,21,27-28,38H,7-8,15-20,22-24H2.
What are the key properties of [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone has a molecular weight of 629.65 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 18177166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).