N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide

C30H27NO8S — CID 46886968

IUPACN-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide
SMILESCOc1cc2oc3c(S(=O)(=O)NC(c4ccccc4)c4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C30H27NO8S/c1-35-22-15-20-21(16-23(22)36-2)39-29-26(28(20)32)24(37-3)17-25(38-4)30(29)40(33,34)31-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,27,31H,1-4H3
InChIKeyXLYOYLBNTSIYNO-UHFFFAOYSA-N
MW561.61 g/mol
LogP5.05
Rot. Bonds9

About N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide

N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide (PubChem CID 46886968) has the molecular formula C30H27NO8S and a molecular weight of 561.61 g/mol. Its IUPAC name is N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide.

Molecular Properties

Compound NameN-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide
PubChem CID46886968
Molecular FormulaC30H27NO8S
Molecular Weight561.61 g/mol
Exact Mass561.15
IUPAC NameN-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide
SMILESCOc1cc2oc3c(S(=O)(=O)NC(c4ccccc4)c4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC
InChIInChI=1S/C30H27NO8S/c1-35-22-15-20-21(16-23(22)36-2)39-29-26(28(20)32)24(37-3)17-25(38-4)30(29)40(33,34)31-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,27,31H,1-4H3
InChIKeyXLYOYLBNTSIYNO-UHFFFAOYSA-N
XLogP5.05
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide?
The IUPAC name of N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide (CID 46886968) is N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide.
What is the SMILES notation for N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide?
The canonical SMILES for N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide is COc1cc2oc3c(S(=O)(=O)NC(c4ccccc4)c4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC.
What is the InChIKey of N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide?
The InChIKey is XLYOYLBNTSIYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8S/c1-35-22-15-20-21(16-23(22)36-2)39-29-26(28(20)32)24(37-3)17-25(38-4)30(29)40(33,34)31-27(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,27,31H,1-4H3.
What are the key properties of N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide?
N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide has a molecular weight of 561.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1,3,6,7-tetramethoxy-9-oxoxanthene-4-sulfonamide is sourced from PubChem (CID 46886968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).