4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one

C26H25ClN2O6S — CID 91937919

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one
SMILESCOc1cc(OC)c2c(=O)c3ccc(C)cc3oc2c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C26H25ClN2O6S/c1-16-8-9-17-20(14-16)35-25-23(24(17)30)21(33-2)15-22(34-3)26(25)36(31,32)29-12-10-28(11-13-29)19-7-5-4-6-18(19)27/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUTUBXMVMIPAGNN-UHFFFAOYSA-N
MW529.01 g/mol
LogP4.44
Rot. Bonds5

About 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one

4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one (PubChem CID 91937919) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one
PubChem CID91937919
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one
SMILESCOc1cc(OC)c2c(=O)c3ccc(C)cc3oc2c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C26H25ClN2O6S/c1-16-8-9-17-20(14-16)35-25-23(24(17)30)21(33-2)15-22(34-3)26(25)36(31,32)29-12-10-28(11-13-29)19-7-5-4-6-18(19)27/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUTUBXMVMIPAGNN-UHFFFAOYSA-N
XLogP4.44
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,3,6,7-tetramethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylxanthen-9-one
CID 46830280
1-(2,6-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 4089180
1-(2-chlorophenyl)-4-(4-methoxynaphthalen-1-yl)sulfonylpiperazine
CID 1296699
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide
CID 46886968
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(2,5-dimethylphenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113075483
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one (CID 91937919) is 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one is COc1cc(OC)c2c(=O)c3ccc(C)cc3oc2c1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one?
The InChIKey is UTUBXMVMIPAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S/c1-16-8-9-17-20(14-16)35-25-23(24(17)30)21(33-2)15-22(34-3)26(25)36(31,32)29-12-10-28(11-13-29)19-7-5-4-6-18(19)27/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one?
4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one has a molecular weight of 529.01 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethoxy-6-methylxanthen-9-one is sourced from PubChem (CID 91937919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).