N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

C22H28N2O8S3 — CID 20967101

IUPACN-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H28N2O8S3/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-2,7-10,13-14,17-18,23-24H,3-6,11-12,15-16H2
InChIKeyUQRHUGFJIJSGRX-UHFFFAOYSA-N
MW544.67 g/mol
LogP1.43
Rot. Bonds10

About N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 20967101) has the molecular formula C22H28N2O8S3 and a molecular weight of 544.67 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID20967101
Molecular FormulaC22H28N2O8S3
Molecular Weight544.67 g/mol
Exact Mass544.10
IUPAC NameN-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H28N2O8S3/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-2,7-10,13-14,17-18,23-24H,3-6,11-12,15-16H2
InChIKeyUQRHUGFJIJSGRX-UHFFFAOYSA-N
XLogP1.43
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406410
N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 110865617
3-(1-hydroxypropyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 60874373
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
N-tert-butyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063903
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
(2-amino-2-oxoethyl) 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976955
[(2S)-1-amino-1-oxopropan-2-yl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976905
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (CID 20967101) is N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is O=S(=O)(NCC1CCCO1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is UQRHUGFJIJSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8S3/c25-33(26,19-7-1-9-21(13-19)34(27,28)23-15-17-5-3-11-31-17)20-8-2-10-22(14-20)35(29,30)24-16-18-6-4-12-32-18/h1-2,7-10,13-14,17-18,23-24H,3-6,11-12,15-16H2.
What are the key properties of N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 544.67 g/mol, XLogP of 1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 20967101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).