N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

C20H28N2O8S3 — CID 20967102

IUPACN-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCCCOC)c2)c1
InChIInChI=1S/C20H28N2O8S3/c1-29-13-5-11-21-32(25,26)19-9-3-7-17(15-19)31(23,24)18-8-4-10-20(16-18)33(27,28)22-12-6-14-30-2/h3-4,7-10,15-16,21-22H,5-6,11-14H2,1-2H3
InChIKeyBXZKIKSINCAQBG-UHFFFAOYSA-N
MW520.65 g/mol
LogP1.15
Rot. Bonds14

About N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 20967102) has the molecular formula C20H28N2O8S3 and a molecular weight of 520.65 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID20967102
Molecular FormulaC20H28N2O8S3
Molecular Weight520.65 g/mol
Exact Mass520.10
IUPAC NameN-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCCCOC)c2)c1
InChIInChI=1S/C20H28N2O8S3/c1-29-13-5-11-21-32(25,26)19-9-3-7-17(15-19)31(23,24)18-8-4-10-20(16-18)33(27,28)22-12-6-14-30-2/h3-4,7-10,15-16,21-22H,5-6,11-14H2,1-2H3
InChIKeyBXZKIKSINCAQBG-UHFFFAOYSA-N
XLogP1.15
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (CID 20967102) is N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is COCCCNS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCCCOC)c2)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is BXZKIKSINCAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O8S3/c1-29-13-5-11-21-32(25,26)19-9-3-7-17(15-19)31(23,24)18-8-4-10-20(16-18)33(27,28)22-12-6-14-30-2/h3-4,7-10,15-16,21-22H,5-6,11-14H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 520.65 g/mol, XLogP of 1.15, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 20967102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).