[4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H34FN3O7S — CID 42862587

IUPAC[4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(CC3CN(S(=O)(=O)c4ccc(C)c(F)c4)CCO3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H34FN3O7S/c1-18-5-6-21(15-22(18)27)38(32,33)30-11-12-37-20(17-30)16-28-7-9-29(10-8-28)26(31)19-13-23(34-2)25(36-4)24(14-19)35-3/h5-6,13-15,20H,7-12,16-17H2,1-4H3
InChIKeyQCGAEVIOUNHODX-UHFFFAOYSA-N
MW551.64 g/mol
LogP2.01
Rot. Bonds8

About [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 42862587) has the molecular formula C26H34FN3O7S and a molecular weight of 551.64 g/mol. Its IUPAC name is [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID42862587
Molecular FormulaC26H34FN3O7S
Molecular Weight551.64 g/mol
Exact Mass551.21
IUPAC Name[4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(CC3CN(S(=O)(=O)c4ccc(C)c(F)c4)CCO3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H34FN3O7S/c1-18-5-6-21(15-22(18)27)38(32,33)30-11-12-37-20(17-30)16-28-7-9-29(10-8-28)26(31)19-13-23(34-2)25(36-4)24(14-19)35-3/h5-6,13-15,20H,7-12,16-17H2,1-4H3
InChIKeyQCGAEVIOUNHODX-UHFFFAOYSA-N
XLogP2.01
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[4-(4-fluorophenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 42862586
(3-fluorophenyl)-[(2R)-2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988161
[4-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060337
[4-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060338
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
[4-[[4-(2-hydroxy-3-morpholin-4-ylpropyl)morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 42862306
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571
[4-(3-amino-5-fluoro-4-methoxyphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625967
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 93338476

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 42862587) is [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(CC3CN(S(=O)(=O)c4ccc(C)c(F)c4)CCO3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QCGAEVIOUNHODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O7S/c1-18-5-6-21(15-22(18)27)38(32,33)30-11-12-37-20(17-30)16-28-7-9-29(10-8-28)26(31)19-13-23(34-2)25(36-4)24(14-19)35-3/h5-6,13-15,20H,7-12,16-17H2,1-4H3.
What are the key properties of [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 551.64 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-fluoro-4-methylphenyl)sulfonylmorpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 42862587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).