4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C16H22N4O3S — CID 119111730

IUPAC4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(CNCc2ncc[nH]2)cc1
InChIInChI=1S/C16H22N4O3S/c21-24(22,20-11-14-2-1-9-23-14)15-5-3-13(4-6-15)10-17-12-16-18-7-8-19-16/h3-8,14,17,20H,1-2,9-12H2,(H,18,19)
InChIKeyGJWGBCMCLUTTKC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.16
Rot. Bonds8

About 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 119111730) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID119111730
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(CNCc2ncc[nH]2)cc1
InChIInChI=1S/C16H22N4O3S/c21-24(22,20-11-14-2-1-9-23-14)15-5-3-13(4-6-15)10-17-12-16-18-7-8-19-16/h3-8,14,17,20H,1-2,9-12H2,(H,18,19)
InChIKeyGJWGBCMCLUTTKC-UHFFFAOYSA-N
XLogP1.16
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
CID 644660
N-[[(2R)-oxolan-2-yl]methyl]-4-[(pyrazin-2-ylamino)methyl]benzenesulfonamide
CID 125145307
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 9117546
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 7124105
1-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119736096
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
2-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 55043942

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 119111730) is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCO1)c1ccc(CNCc2ncc[nH]2)cc1.
What is the InChIKey of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is GJWGBCMCLUTTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-24(22,20-11-14-2-1-9-23-14)15-5-3-13(4-6-15)10-17-12-16-18-7-8-19-16/h3-8,14,17,20H,1-2,9-12H2,(H,18,19).
What are the key properties of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119111730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).