tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)

C93H115N3O27S5 — CID 157195854

IUPACtris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)
SMILESC.C.C.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCOS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCOS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC
InChIInChI=1S/3C18H21NO5S.2C18H20O6S.3CH4/c3*1-4-9-19-25(22,23)17-10-14(15(20)11-16(17)24-3)18(21)13-7-5-12(2)6-8-13;2*1-4-9-24-25(21,22)17-10-14(15(19)11-16(17)23-3)18(20)13-7-5-12(2)6-8-13;;;/h3*5-8,10-11,19-20H,4,9H2,1-3H3;2*5-8,10-11,19H,4,9H2,1-3H3;3*1H4
InChIKeyAQFYERZBJYCJFH-UHFFFAOYSA-N
MW1867.27 g/mol
LogP15.90
Rot. Bonds35

About tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)

tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate) (PubChem CID 157195854) has the molecular formula C93H115N3O27S5 and a molecular weight of 1867.27 g/mol. Its IUPAC name is tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate).

Molecular Properties

Compound Nametris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)
PubChem CID157195854
Molecular FormulaC93H115N3O27S5
Molecular Weight1867.27 g/mol
Exact Mass1865.63
IUPAC Nametris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)
SMILESC.C.C.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCOS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCOS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC
InChIInChI=1S/3C18H21NO5S.2C18H20O6S.3CH4/c3*1-4-9-19-25(22,23)17-10-14(15(20)11-16(17)24-3)18(21)13-7-5-12(2)6-8-13;2*1-4-9-24-25(21,22)17-10-14(15(19)11-16(17)23-3)18(20)13-7-5-12(2)6-8-13;;;/h3*5-8,10-11,19-20H,4,9H2,1-3H3;2*5-8,10-11,19H,4,9H2,1-3H3;3*1H4
InChIKeyAQFYERZBJYCJFH-UHFFFAOYSA-N
XLogP15.90
TPSA457.90 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds35
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.27
LogP ≤ 515.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxyhexyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate
CID 86273531
2-[2-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylamino]-2-oxoethyl]-5,5-dimethyl-3-phenyl-2-(2,3,3-trimethylbutan-2-yl)hexanoic acid
CID 123950060
4-methoxy-N-(2-methoxy-5-methylphenyl)-3-(propylsulfamoyl)benzamide
CID 18892416
4-methoxy-N-(1-methoxypropan-2-yl)-3-(propylsulfamoyl)benzamide
CID 17017988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-(cyclopropanecarbonyl)-2-methoxy-N-propylbenzenesulfonamide
CID 39416904
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
4-chloro-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 2243556
2-ethoxy-5-methyl-N-propylbenzenesulfonamide
CID 54449996
5-chloro-2-methoxy-N-propylbenzenesulfonamide
CID 2234484

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)?
The IUPAC name of tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate) (CID 157195854) is tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate).
What is the SMILES notation for tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)?
The canonical SMILES for tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate) is C.C.C.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCNS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCOS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.CCCOS(=O)(=O)c1cc(C(=O)c2ccc(C)cc2)c(O)cc1OC.
What is the InChIKey of tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)?
The InChIKey is AQFYERZBJYCJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H21NO5S.2C18H20O6S.3CH4/c3*1-4-9-19-25(22,23)17-10-14(15(20)11-16(17)24-3)18(21)13-7-5-12(2)6-8-13;2*1-4-9-24-25(21,22)17-10-14(15(19)11-16(17)23-3)18(20)13-7-5-12(2)6-8-13;;;/h3*5-8,10-11,19-20H,4,9H2,1-3H3;2*5-8,10-11,19H,4,9H2,1-3H3;3*1H4.
What are the key properties of tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate)?
tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate) has a molecular weight of 1867.27 g/mol, XLogP of 15.90, 35 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxy-2-methoxy-5-(4-methylbenzoyl)-N-propylbenzenesulfonamide);methane;bis(propyl 4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonate) is sourced from PubChem (CID 157195854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).