N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide

C20H20N2O5S2 — CID 59994937

IUPACN-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide
SMILESCNc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(S(C)(=O)=O)c3)cc2)cc1
InChIInChI=1S/C20H20N2O5S2/c1-21-15-6-10-17(11-7-15)27-18-12-8-16(9-13-18)22-29(25,26)20-5-3-4-19(14-20)28(2,23)24/h3-14,21-22H,1-2H3
InChIKeyWHFXQOCKNMTPQK-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.72
Rot. Bonds7

About N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide

N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 59994937) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide
PubChem CID59994937
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC NameN-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide
SMILESCNc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(S(C)(=O)=O)c3)cc2)cc1
InChIInChI=1S/C20H20N2O5S2/c1-21-15-6-10-17(11-7-15)27-18-12-8-16(9-13-18)22-29(25,26)20-5-3-4-19(14-20)28(2,23)24/h3-14,21-22H,1-2H3
InChIKeyWHFXQOCKNMTPQK-UHFFFAOYSA-N
XLogP3.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide (CID 59994937) is N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide is CNc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(S(C)(=O)=O)c3)cc2)cc1.
What is the InChIKey of N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is WHFXQOCKNMTPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-21-15-6-10-17(11-7-15)27-18-12-8-16(9-13-18)22-29(25,26)20-5-3-4-19(14-20)28(2,23)24/h3-14,21-22H,1-2H3.
What are the key properties of N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide?
N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 432.52 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(methylamino)phenoxy]phenyl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 59994937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).