N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C28H27NO6S2 — CID 71495545

IUPACN-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCOc1cccc(COc2ccc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C28H27NO6S2/c1-21-7-15-27(16-8-21)36(30,31)29(37(32,33)28-17-9-22(2)10-18-28)24-11-13-25(14-12-24)35-20-23-5-4-6-26(19-23)34-3/h4-19H,20H2,1-3H3
InChIKeyNGKVBKCQZMNUGL-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.48
Rot. Bonds9

About N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 71495545) has the molecular formula C28H27NO6S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID71495545
Molecular FormulaC28H27NO6S2
Molecular Weight537.66 g/mol
Exact Mass537.13
IUPAC NameN-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCOc1cccc(COc2ccc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C28H27NO6S2/c1-21-7-15-27(16-8-21)36(30,31)29(37(32,33)28-17-9-22(2)10-18-28)24-11-13-25(14-12-24)35-20-23-5-4-6-26(19-23)34-3/h4-19H,20H2,1-3H3
InChIKeyNGKVBKCQZMNUGL-UHFFFAOYSA-N
XLogP5.48
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 71495545) is N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is COc1cccc(COc2ccc(N(S(=O)(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is NGKVBKCQZMNUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S2/c1-21-7-15-27(16-8-21)36(30,31)29(37(32,33)28-17-9-22(2)10-18-28)24-11-13-25(14-12-24)35-20-23-5-4-6-26(19-23)34-3/h4-19H,20H2,1-3H3.
What are the key properties of N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methoxyphenyl)methoxy]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 71495545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).