[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

C23H27Cl2N3O3S — CID 60527613

IUPAC[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1)N1CCCCC1
InChIInChI=1S/C23H27Cl2N3O3S/c24-20-8-5-9-21(22(20)25)32(30,31)28-14-12-26(13-15-28)17-18-6-4-7-19(16-18)23(29)27-10-2-1-3-11-27/h4-9,16H,1-3,10-15,17H2
InChIKeyBNYYTHCKRYTCQA-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.13
Rot. Bonds5

About [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 60527613) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID60527613
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC Name[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1)N1CCCCC1
InChIInChI=1S/C23H27Cl2N3O3S/c24-20-8-5-9-21(22(20)25)32(30,31)28-14-12-26(13-15-28)17-18-6-4-7-19(16-18)23(29)27-10-2-1-3-11-27/h4-9,16H,1-3,10-15,17H2
InChIKeyBNYYTHCKRYTCQA-UHFFFAOYSA-N
XLogP4.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 78862170
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527766
3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634422
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
[3-[(3-hydroxypiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 60527564

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (CID 60527613) is [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1)N1CCCCC1.
What is the InChIKey of [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is BNYYTHCKRYTCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c24-20-8-5-9-21(22(20)25)32(30,31)28-14-12-26(13-15-28)17-18-6-4-7-19(16-18)23(29)27-10-2-1-3-11-27/h4-9,16H,1-3,10-15,17H2.
What are the key properties of [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
[3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 496.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 60527613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).