4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine

C22H28ClN3O5S2 — CID 57430502

IUPAC4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)c1
InChIInChI=1S/C22H28ClN3O5S2/c23-21-7-6-20(32(27,28)19-4-2-1-3-5-19)18-22(21)33(29,30)26-12-10-24(11-13-26)8-9-25-14-16-31-17-15-25/h1-7,18H,8-17H2
InChIKeyPXUMHAXEEFWRFU-UHFFFAOYSA-N
MW514.07 g/mol
LogP1.81
Rot. Bonds7

About 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine

4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine (PubChem CID 57430502) has the molecular formula C22H28ClN3O5S2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
PubChem CID57430502
Molecular FormulaC22H28ClN3O5S2
Molecular Weight514.07 g/mol
Exact Mass513.12
IUPAC Name4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)c1
InChIInChI=1S/C22H28ClN3O5S2/c23-21-7-6-20(32(27,28)19-4-2-1-3-5-19)18-22(21)33(29,30)26-12-10-24(11-13-26)8-9-25-14-16-31-17-15-25/h1-7,18H,8-17H2
InChIKeyPXUMHAXEEFWRFU-UHFFFAOYSA-N
XLogP1.81
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503
4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196
1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
CID 1101755
4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
5-(benzenesulfonyl)-2-methoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 25180258
[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 69116589
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 99969256
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
1-[2-(2-chlorophenoxy)ethyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391115
4-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]sulfonylmorpholine
CID 55471571

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine (CID 57430502) is 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine is O=S(=O)(c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCN(CCN3CCOCC3)CC2)c1.
What is the InChIKey of 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine?
The InChIKey is PXUMHAXEEFWRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S2/c23-21-7-6-20(32(27,28)19-4-2-1-3-5-19)18-22(21)33(29,30)26-12-10-24(11-13-26)8-9-25-14-16-31-17-15-25/h1-7,18H,8-17H2.
What are the key properties of 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine?
4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine has a molecular weight of 514.07 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpiperazin-1-yl]ethyl]morpholine is sourced from PubChem (CID 57430502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).