[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone

C22H30ClN5O3S — CID 95073333

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)c1
InChIInChI=1S/C22H30ClN5O3S/c1-3-25-15-21(24-16-25)32(30,31)28-8-4-5-18(14-28)22(29)27-11-9-26(10-12-27)20-13-19(23)7-6-17(20)2/h6-7,13,15-16,18H,3-5,8-12,14H2,1-2H3/t18-/m0/s1
InChIKeyFPUZNQGFOVWUEN-SFHVURJKSA-N
MW480.03 g/mol
LogP2.61
Rot. Bonds5

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 95073333) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID95073333
Molecular FormulaC22H30ClN5O3S
Molecular Weight480.03 g/mol
Exact Mass479.18
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)c1
InChIInChI=1S/C22H30ClN5O3S/c1-3-25-15-21(24-16-25)32(30,31)28-8-4-5-18(14-28)22(29)27-11-9-26(10-12-27)20-13-19(23)7-6-17(20)2/h6-7,13,15-16,18H,3-5,8-12,14H2,1-2H3/t18-/m0/s1
InChIKeyFPUZNQGFOVWUEN-SFHVURJKSA-N
XLogP2.61
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53085480
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007837
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 92750491
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53085569
N-(3,4-dimethylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085666
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 22430710

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone (CID 95073333) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone is CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)c1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is FPUZNQGFOVWUEN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30ClN5O3S/c1-3-25-15-21(24-16-25)32(30,31)28-8-4-5-18(14-28)22(29)27-11-9-26(10-12-27)20-13-19(23)7-6-17(20)2/h6-7,13,15-16,18H,3-5,8-12,14H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 480.03 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 95073333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).