4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C17H21N3O6S — CID 168558552

IUPAC4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)C(=O)N1CCO
InChIInChI=1S/C17H21N3O6S/c21-8-7-20-16(22)10-15(17(20)23)19-12-3-5-14(6-4-12)27(24,25)18-11-13-2-1-9-26-13/h3-6,10,13,18-19,21H,1-2,7-9,11H2
InChIKeyBMYWGPGZYJXJBC-UHFFFAOYSA-N
MW395.44 g/mol
LogP-0.20
Rot. Bonds8

About 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 168558552) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID168558552
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C1C=C(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)C(=O)N1CCO
InChIInChI=1S/C17H21N3O6S/c21-8-7-20-16(22)10-15(17(20)23)19-12-3-5-14(6-4-12)27(24,25)18-11-13-2-1-9-26-13/h3-6,10,13,18-19,21H,1-2,7-9,11H2
InChIKeyBMYWGPGZYJXJBC-UHFFFAOYSA-N
XLogP-0.20
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
CID 168560486
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-(benzylsulfonylamino)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2963217
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 17147844
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 168558552) is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C1C=C(Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)C(=O)N1CCO.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is BMYWGPGZYJXJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c21-8-7-20-16(22)10-15(17(20)23)19-12-3-5-14(6-4-12)27(24,25)18-11-13-2-1-9-26-13/h3-6,10,13,18-19,21H,1-2,7-9,11H2.
What are the key properties of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 395.44 g/mol, XLogP of -0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 168558552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).