[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone

C22H28ClN3O4S2 — CID 27841539

IUPAC[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H28ClN3O4S2/c1-16-13-26(14-17(2)30-16)32(28,29)20-6-3-18(4-7-20)22(27)25-11-9-24(10-12-25)15-19-5-8-21(23)31-19/h3-8,16-17H,9-15H2,1-2H3/t16-,17+
InChIKeyIHUUKZXONGVKJA-CALCHBBNSA-N
MW498.07 g/mol
LogP3.16
Rot. Bonds5

About [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone

[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone (PubChem CID 27841539) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
PubChem CID27841539
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC Name[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H28ClN3O4S2/c1-16-13-26(14-17(2)30-16)32(28,29)20-6-3-18(4-7-20)22(27)25-11-9-24(10-12-25)15-19-5-8-21(23)31-19/h3-8,16-17H,9-15H2,1-2H3/t16-,17+
InChIKeyIHUUKZXONGVKJA-CALCHBBNSA-N
XLogP3.16
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 27841360
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850014
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592
1-(4-chlorophenyl)sulfonyl-4-[(5-chlorothiophen-2-yl)methyl]piperazine
CID 9301421
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 8764270
(4-ethylpiperazin-1-yl)-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343773
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 43981699
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55623150
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]thiophene-2-sulfonamide
CID 134061909

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone?
The IUPAC name of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone (CID 27841539) is [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone.
What is the SMILES notation for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone?
The canonical SMILES for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)s4)CC3)cc2)C[C@H](C)O1.
What is the InChIKey of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone?
The InChIKey is IHUUKZXONGVKJA-CALCHBBNSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-16-13-26(14-17(2)30-16)32(28,29)20-6-3-18(4-7-20)22(27)25-11-9-24(10-12-25)15-19-5-8-21(23)31-19/h3-8,16-17H,9-15H2,1-2H3/t16-,17+.
What are the key properties of [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone?
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone has a molecular weight of 498.07 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 27841539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).