N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline

C27H25NO6S2 — CID 160900022

IUPACN-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline
SMILESCNc1ccc(Oc2cccc(CS(=O)(=O)c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)c2)cc1
InChIInChI=1S/C27H25NO6S2/c1-28-21-6-8-22(9-7-21)34-25-5-3-4-20(18-25)19-36(31,32)27-16-12-24(13-17-27)33-23-10-14-26(15-11-23)35(2,29)30/h3-18,28H,19H2,1-2H3
InChIKeySPJNKBIHGQHZRO-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.69
Rot. Bonds9

About N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline

N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline (PubChem CID 160900022) has the molecular formula C27H25NO6S2 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline.

Molecular Properties

Compound NameN-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline
PubChem CID160900022
Molecular FormulaC27H25NO6S2
Molecular Weight523.63 g/mol
Exact Mass523.11
IUPAC NameN-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline
SMILESCNc1ccc(Oc2cccc(CS(=O)(=O)c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)c2)cc1
InChIInChI=1S/C27H25NO6S2/c1-28-21-6-8-22(9-7-21)34-25-5-3-4-20(18-25)19-36(31,32)27-16-12-24(13-17-27)33-23-10-14-26(15-11-23)35(2,29)30/h3-18,28H,19H2,1-2H3
InChIKeySPJNKBIHGQHZRO-UHFFFAOYSA-N
XLogP5.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline?
The IUPAC name of N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline (CID 160900022) is N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline.
What is the SMILES notation for N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline?
The canonical SMILES for N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline is CNc1ccc(Oc2cccc(CS(=O)(=O)c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)c2)cc1.
What is the InChIKey of N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline?
The InChIKey is SPJNKBIHGQHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S2/c1-28-21-6-8-22(9-7-21)34-25-5-3-4-20(18-25)19-36(31,32)27-16-12-24(13-17-27)33-23-10-14-26(15-11-23)35(2,29)30/h3-18,28H,19H2,1-2H3.
What are the key properties of N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline?
N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline has a molecular weight of 523.63 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[[4-(4-methylsulfonylphenoxy)phenyl]sulfonylmethyl]phenoxy]aniline is sourced from PubChem (CID 160900022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).