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

C32H37Cl2N3O4S — CID 18177172

IUPAC[3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(NCCN2CCC(O)CC2CS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C32H37Cl2N3O4S/c33-29-13-12-25(20-30(29)34)32(15-7-17-37(23-32)31(39)24-8-3-1-4-9-24)35-16-19-36-18-14-27(38)21-26(36)22-42(40,41)28-10-5-2-6-11-28/h1-6,8-13,20,26-27,35,38H,7,14-19,21-23H2
InChIKeyGFILKUNAYIKSIF-UHFFFAOYSA-N
MW630.64 g/mol
LogP5.01
Rot. Bonds9

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

[3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone (PubChem CID 18177172) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
PubChem CID18177172
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC Name[3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCC(NCCN2CCC(O)CC2CS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C32H37Cl2N3O4S/c33-29-13-12-25(20-30(29)34)32(15-7-17-37(23-32)31(39)24-8-3-1-4-9-24)35-16-19-36-18-14-27(38)21-26(36)22-42(40,41)28-10-5-2-6-11-28/h1-6,8-13,20,26-27,35,38H,7,14-19,21-23H2
InChIKeyGFILKUNAYIKSIF-UHFFFAOYSA-N
XLogP5.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
CID 18177166
[3-[[4-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]methylsulfanyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
CID 18177183
[(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-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 54045668
[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-(benzenesulfonylmethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110661896
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
CID 22741745
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride
CID 21200580

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone (CID 18177172) is [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCC(NCCN2CCC(O)CC2CS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
The InChIKey is GFILKUNAYIKSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c33-29-13-12-25(20-30(29)34)32(15-7-17-37(23-32)31(39)24-8-3-1-4-9-24)35-16-19-36-18-14-27(38)21-26(36)22-42(40,41)28-10-5-2-6-11-28/h1-6,8-13,20,26-27,35,38H,7,14-19,21-23H2.
What are the key properties of [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone?
[3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone has a molecular weight of 630.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]ethylamino]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 18177172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).