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

C25H41N3O4S — CID 92759775

IUPAC(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1
InChIInChI=1S/C25H41N3O4S/c1-5-7-10-21(6-2)25(29)27-16-14-26(15-17-27)23-18-22(11-12-24(23)32-4)33(30,31)28-13-8-9-20(3)19-28/h11-12,18,20-21H,5-10,13-17,19H2,1-4H3/t20-,21+/m1/s1
InChIKeyNRRZFZVWNQBDDJ-RTWAWAEBSA-N
MW479.69 g/mol
LogP3.98
Rot. Bonds9

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

(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one (PubChem CID 92759775) has the molecular formula C25H41N3O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
PubChem CID92759775
Molecular FormulaC25H41N3O4S
Molecular Weight479.69 g/mol
Exact Mass479.28
IUPAC Name(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1
InChIInChI=1S/C25H41N3O4S/c1-5-7-10-21(6-2)25(29)27-16-14-26(15-17-27)23-18-22(11-12-24(23)32-4)33(30,31)28-13-8-9-20(3)19-28/h11-12,18,20-21H,5-10,13-17,19H2,1-4H3/t20-,21+/m1/s1
InChIKeyNRRZFZVWNQBDDJ-RTWAWAEBSA-N
XLogP3.98
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
CID 92758505
[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 92759758
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632
[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46088285
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92769509
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
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153
2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-propylbenzamide
CID 27260668
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one (CID 92759775) is (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1.
What is the InChIKey of (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
The InChIKey is NRRZFZVWNQBDDJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H41N3O4S/c1-5-7-10-21(6-2)25(29)27-16-14-26(15-17-27)23-18-22(11-12-24(23)32-4)33(30,31)28-13-8-9-20(3)19-28/h11-12,18,20-21H,5-10,13-17,19H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one?
(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 479.69 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 92759775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).