1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide

C17H21N3O5S2 — CID 644660

IUPAC1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccncc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H21N3O5S2/c21-26(22,19-12-14-7-9-18-10-8-14)16-3-5-17(6-4-16)27(23,24)20-13-15-2-1-11-25-15/h3-10,15,19-20H,1-2,11-13H2
InChIKeyZZWPVDJUTSXSOZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.02
Rot. Bonds8

About 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide

1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 644660) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
PubChem CID644660
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1ccncc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C17H21N3O5S2/c21-26(22,19-12-14-7-9-18-10-8-14)16-3-5-17(6-4-16)27(23,24)20-13-15-2-1-11-25-15/h3-10,15,19-20H,1-2,11-13H2
InChIKeyZZWPVDJUTSXSOZ-UHFFFAOYSA-N
XLogP1.02
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 9117546
N-[[(2R)-oxolan-2-yl]methyl]-4-[(pyrazin-2-ylamino)methyl]benzenesulfonamide
CID 125145307
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 110865617
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 119111730
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-(oxan-4-ylmethylsulfonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 130460889
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658

Frequently Asked Questions

What is the IUPAC name of 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide (CID 644660) is 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCc1ccncc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is ZZWPVDJUTSXSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c21-26(22,19-12-14-7-9-18-10-8-14)16-3-5-17(6-4-16)27(23,24)20-13-15-2-1-11-25-15/h3-10,15,19-20H,1-2,11-13H2.
What are the key properties of 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide?
1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 411.51 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).