1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one

C30H32N2O8S — CID 174564082

IUPAC1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one
SMILESC=CC(N1CCNC(c2ccccc2)C1)S(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc12
InChIInChI=1S/C30H32N2O8S/c1-6-26(32-13-12-31-20(17-32)18-10-8-7-9-11-18)41(34,35)30-25(39-5)16-24(38-4)27-28(33)19-14-22(36-2)23(37-3)15-21(19)40-29(27)30/h6-11,14-16,20,26,31H,1,12-13,17H2,2-5H3
InChIKeyGZRKSHCRMBFPSJ-UHFFFAOYSA-N
MW580.66 g/mol
LogP3.91
Rot. Bonds9

About 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one

1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one (PubChem CID 174564082) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one.

Molecular Properties

Compound Name1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one
PubChem CID174564082
Molecular FormulaC30H32N2O8S
Molecular Weight580.66 g/mol
Exact Mass580.19
IUPAC Name1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one
SMILESC=CC(N1CCNC(c2ccccc2)C1)S(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc12
InChIInChI=1S/C30H32N2O8S/c1-6-26(32-13-12-31-20(17-32)18-10-8-7-9-11-18)41(34,35)30-25(39-5)16-24(38-4)27-28(33)19-14-22(36-2)23(37-3)15-21(19)40-29(27)30/h6-11,14-16,20,26,31H,1,12-13,17H2,2-5H3
InChIKeyGZRKSHCRMBFPSJ-UHFFFAOYSA-N
XLogP3.91
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one?
The IUPAC name of 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one (CID 174564082) is 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one.
What is the SMILES notation for 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one?
The canonical SMILES for 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one is C=CC(N1CCNC(c2ccccc2)C1)S(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc12.
What is the InChIKey of 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one?
The InChIKey is GZRKSHCRMBFPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-6-26(32-13-12-31-20(17-32)18-10-8-7-9-11-18)41(34,35)30-25(39-5)16-24(38-4)27-28(33)19-14-22(36-2)23(37-3)15-21(19)40-29(27)30/h6-11,14-16,20,26,31H,1,12-13,17H2,2-5H3.
What are the key properties of 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one?
1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one has a molecular weight of 580.66 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetramethoxy-4-[1-(3-phenylpiperazin-1-yl)prop-2-enylsulfonyl]xanthen-9-one is sourced from PubChem (CID 174564082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).