N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide

C20H28N2O6S2 — CID 44531359

IUPACN-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCCCCCOc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H28N2O6S2/c1-29(23,24)21-17-7-11-19(12-8-17)27-15-5-3-4-6-16-28-20-13-9-18(10-14-20)22-30(2,25)26/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyGNAVYRXJHUSDEC-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.45
Rot. Bonds13

About N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide

N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide (PubChem CID 44531359) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide
PubChem CID44531359
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC NameN-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCCCCCOc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H28N2O6S2/c1-29(23,24)21-17-7-11-19(12-8-17)27-15-5-3-4-6-16-28-20-13-9-18(10-14-20)22-30(2,25)26/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyGNAVYRXJHUSDEC-UHFFFAOYSA-N
XLogP3.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide (CID 44531359) is N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCCCCCCOc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide?
The InChIKey is GNAVYRXJHUSDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S2/c1-29(23,24)21-17-7-11-19(12-8-17)27-15-5-3-4-6-16-28-20-13-9-18(10-14-20)22-30(2,25)26/h7-14,21-22H,3-6,15-16H2,1-2H3.
What are the key properties of N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide?
N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide has a molecular weight of 456.59 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(methanesulfonamido)phenoxy]hexoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 44531359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).