1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide

C12H14N4O5S3 — CID 126817083

IUPAC1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide
SMILESO=S(=O)(Nc1nncs1)c1ccccc1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C12H14N4O5S3/c17-23(18,15-9-5-6-21-7-9)10-3-1-2-4-11(10)24(19,20)16-12-14-13-8-22-12/h1-4,8-9,15H,5-7H2,(H,14,16)
InChIKeyQDXWXNFSDCPSRO-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.41
Rot. Bonds6

About 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide

1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide (PubChem CID 126817083) has the molecular formula C12H14N4O5S3 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide
PubChem CID126817083
Molecular FormulaC12H14N4O5S3
Molecular Weight390.47 g/mol
Exact Mass390.01
IUPAC Name1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide
SMILESO=S(=O)(Nc1nncs1)c1ccccc1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C12H14N4O5S3/c17-23(18,15-9-5-6-21-7-9)10-3-1-2-4-11(10)24(19,20)16-12-14-13-8-22-12/h1-4,8-9,15H,5-7H2,(H,14,16)
InChIKeyQDXWXNFSDCPSRO-UHFFFAOYSA-N
XLogP0.41
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(oxan-4-ylsulfamoyl)benzenesulfonyl chloride
CID 164863531
5-[2-(cyclopropylamino)ethyl]-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 106081177
2-chloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726925
N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
CID 80713947
3-(oxan-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597324
N-(1,3,4-thiadiazol-2-yl)quinoline-5-sulfonamide
CID 71909654
2-bromo-4-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 80713106
N-(oxolan-3-yl)-2-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106072385
N-(oxan-3-yl)benzenesulfonamide
CID 63613851
2-(methylamino)-N-(oxan-3-yl)pyridine-3-sulfonamide
CID 63361997
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
5-(oxolan-3-ylsulfamoyl)thiophene-3-carboxylic acid
CID 80716496

Frequently Asked Questions

What is the IUPAC name of 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide (CID 126817083) is 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide is O=S(=O)(Nc1nncs1)c1ccccc1S(=O)(=O)NC1CCOC1.
What is the InChIKey of 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide?
The InChIKey is QDXWXNFSDCPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S3/c17-23(18,15-9-5-6-21-7-9)10-3-1-2-4-11(10)24(19,20)16-12-14-13-8-22-12/h1-4,8-9,15H,5-7H2,(H,14,16).
What are the key properties of 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide?
1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide has a molecular weight of 390.47 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(oxolan-3-yl)-2-N-(1,3,4-thiadiazol-2-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 126817083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).