3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide

C22H20N4O4S2 — CID 168874697

IUPAC3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CC(NS(=O)(=O)c2ccccc2)c2nc3ccc(O)cc3s2)c1
InChIInChI=1S/C22H20N4O4S2/c23-21(25-28)15-6-4-5-14(11-15)12-19(26-32(29,30)17-7-2-1-3-8-17)22-24-18-10-9-16(27)13-20(18)31-22/h1-11,13,19,26-28H,12H2,(H2,23,25)
InChIKeyRPRABSNRZKBJHD-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.36
Rot. Bonds7

About 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide

3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 168874697) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID168874697
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CC(NS(=O)(=O)c2ccccc2)c2nc3ccc(O)cc3s2)c1
InChIInChI=1S/C22H20N4O4S2/c23-21(25-28)15-6-4-5-14(11-15)12-19(26-32(29,30)17-7-2-1-3-8-17)22-24-18-10-9-16(27)13-20(18)31-22/h1-11,13,19,26-28H,12H2,(H2,23,25)
InChIKeyRPRABSNRZKBJHD-UHFFFAOYSA-N
XLogP3.36
TPSA137.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea
CID 174059590
tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate
CID 174059543
3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
CID 168874708
tert-butyl N-[2-[[3-[[2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)ethyl]sulfamoyl]benzoyl]amino]ethyl]carbamate
CID 174050310
tert-butyl N-[4-[[3-[[1-(1,3-benzothiazol-2-yl)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]sulfamoyl]phenyl]carbamoyl]cyclohexyl]carbamate
CID 174059557
3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide
CID 174229842
3-[2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-2-(1,3-thiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
CID 168874712
N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide
CID 168863257
N-[3-[[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-3-morpholin-4-ylpropanamide
CID 168913307
tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
CID 168913436
(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 173140434
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide (CID 168874697) is 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(CC(NS(=O)(=O)c2ccccc2)c2nc3ccc(O)cc3s2)c1.
What is the InChIKey of 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RPRABSNRZKBJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c23-21(25-28)15-6-4-5-14(11-15)12-19(26-32(29,30)17-7-2-1-3-8-17)22-24-18-10-9-16(27)13-20(18)31-22/h1-11,13,19,26-28H,12H2,(H2,23,25).
What are the key properties of 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 468.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 168874697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).