1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

C25H31N3O7S2 — CID 97289180

IUPAC1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)CC2)cc1
InChIInChI=1S/C25H31N3O7S2/c1-18-16-28(17-19(2)35-18)37(33,34)24-6-4-5-22(15-24)25(30)26-11-13-27(14-12-26)36(31,32)23-9-7-21(8-10-23)20(3)29/h4-10,15,18-19H,11-14,16-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyLAAGVWVMDQNIGF-OALUTQOASA-N
MW549.67 g/mol
LogP1.83
Rot. Bonds6

About 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 97289180) has the molecular formula C25H31N3O7S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID97289180
Molecular FormulaC25H31N3O7S2
Molecular Weight549.67 g/mol
Exact Mass549.16
IUPAC Name1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)CC2)cc1
InChIInChI=1S/C25H31N3O7S2/c1-18-16-28(17-19(2)35-18)37(33,34)24-6-4-5-22(15-24)25(30)26-11-13-27(14-12-26)36(31,32)23-9-7-21(8-10-23)20(3)29/h4-10,15,18-19H,11-14,16-17H2,1-3H3/t18-,19-/m0/s1
InChIKeyLAAGVWVMDQNIGF-OALUTQOASA-N
XLogP1.83
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone with MolForge

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Related Compounds

[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 43001978
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685218
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(2-phenylmorpholin-4-yl)methanone
CID 43057359
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 97289180) is 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is LAAGVWVMDQNIGF-OALUTQOASA-N. The full InChI is InChI=1S/C25H31N3O7S2/c1-18-16-28(17-19(2)35-18)37(33,34)24-6-4-5-22(15-24)25(30)26-11-13-27(14-12-26)36(31,32)23-9-7-21(8-10-23)20(3)29/h4-10,15,18-19H,11-14,16-17H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 549.67 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 97289180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).