N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide

C40H46N2O9S2 — CID 54688133

IUPACN-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCCCCC1(CCc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)COC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)=C1O
InChIInChI=1S/C40H46N2O9S2/c1-5-7-23-40(24-22-28-10-8-12-30(25-28)41-52(45,46)34-18-14-32(49-3)15-19-34)27-51-39(44)37(38(40)43)36(6-2)29-11-9-13-31(26-29)42-53(47,48)35-20-16-33(50-4)17-21-35/h8-21,25-26,36,41-43H,5-7,22-24,27H2,1-4H3
InChIKeyCOSGZWHUDHOTAH-UHFFFAOYSA-N
MW762.95 g/mol
LogP7.98
Rot. Bonds17

About N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide

N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 54688133) has the molecular formula C40H46N2O9S2 and a molecular weight of 762.95 g/mol. Its IUPAC name is N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID54688133
Molecular FormulaC40H46N2O9S2
Molecular Weight762.95 g/mol
Exact Mass762.26
IUPAC NameN-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCCCCC1(CCc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)COC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)=C1O
InChIInChI=1S/C40H46N2O9S2/c1-5-7-23-40(24-22-28-10-8-12-30(25-28)41-52(45,46)34-18-14-32(49-3)15-19-34)27-51-39(44)37(38(40)43)36(6-2)29-11-9-13-31(26-29)42-53(47,48)35-20-16-33(50-4)17-21-35/h8-21,25-26,36,41-43H,5-7,22-24,27H2,1-4H3
InChIKeyCOSGZWHUDHOTAH-UHFFFAOYSA-N
XLogP7.98
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.95
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide (CID 54688133) is N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide is CCCCC1(CCc2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)COC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)=C1O.
What is the InChIKey of N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is COSGZWHUDHOTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O9S2/c1-5-7-23-40(24-22-28-10-8-12-30(25-28)41-52(45,46)34-18-14-32(49-3)15-19-34)27-51-39(44)37(38(40)43)36(6-2)29-11-9-13-31(26-29)42-53(47,48)35-20-16-33(50-4)17-21-35/h8-21,25-26,36,41-43H,5-7,22-24,27H2,1-4H3.
What are the key properties of N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide?
N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 762.95 g/mol, XLogP of 7.98, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-butyl-4-hydroxy-5-[1-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]propyl]-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 54688133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).