6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one

C23H36ClN3O4S — CID 92759632

IUPAC6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)CCCCCCl)CC1
InChIInChI=1S/C23H36ClN3O4S/c1-19-7-6-12-27(18-19)32(29,30)20-9-10-22(31-2)21(17-20)25-13-15-26(16-14-25)23(28)8-4-3-5-11-24/h9-10,17,19H,3-8,11-16,18H2,1-2H3/t19-/m1/s1
InChIKeyUGDRBJSEGMPPIW-LJQANCHMSA-N
MW486.08 g/mol
LogP3.56
Rot. Bonds9

About 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one

6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one (PubChem CID 92759632) has the molecular formula C23H36ClN3O4S and a molecular weight of 486.08 g/mol. Its IUPAC name is 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
PubChem CID92759632
Molecular FormulaC23H36ClN3O4S
Molecular Weight486.08 g/mol
Exact Mass485.21
IUPAC Name6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)CCCCCCl)CC1
InChIInChI=1S/C23H36ClN3O4S/c1-19-7-6-12-27(18-19)32(29,30)20-9-10-22(31-2)21(17-20)25-13-15-26(16-14-25)23(28)8-4-3-5-11-24/h9-10,17,19H,3-8,11-16,18H2,1-2H3/t19-/m1/s1
InChIKeyUGDRBJSEGMPPIW-LJQANCHMSA-N
XLogP3.56
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.08
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
CID 92758505
[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46088285
(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759775
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92769509
[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 92759758
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92758585
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one (CID 92759632) is 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one is COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)CCCCCCl)CC1.
What is the InChIKey of 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is UGDRBJSEGMPPIW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H36ClN3O4S/c1-19-7-6-12-27(18-19)32(29,30)20-9-10-22(31-2)21(17-20)25-13-15-26(16-14-25)23(28)8-4-3-5-11-24/h9-10,17,19H,3-8,11-16,18H2,1-2H3/t19-/m1/s1.
What are the key properties of 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 486.08 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 92759632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).