3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide

C18H19N5O3S — CID 168874708

IUPAC3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(C[C@H](NS(=O)(=O)c2ccccc2)c2ncc[nH]2)c1
InChIInChI=1S/C18H19N5O3S/c19-17(22-24)14-6-4-5-13(11-14)12-16(18-20-9-10-21-18)23-27(25,26)15-7-2-1-3-8-15/h1-11,16,23-24H,12H2,(H2,19,22)(H,20,21)/t16-/m0/s1
InChIKeyIFDBUHJGEBPZFJ-INIZCTEOSA-N
MW385.45 g/mol
LogP1.77
Rot. Bonds7

About 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide

3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 168874708) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID168874708
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(C[C@H](NS(=O)(=O)c2ccccc2)c2ncc[nH]2)c1
InChIInChI=1S/C18H19N5O3S/c19-17(22-24)14-6-4-5-13(11-14)12-16(18-20-9-10-21-18)23-27(25,26)15-7-2-1-3-8-15/h1-11,16,23-24H,12H2,(H2,19,22)(H,20,21)/t16-/m0/s1
InChIKeyIFDBUHJGEBPZFJ-INIZCTEOSA-N
XLogP1.77
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
CID 168874697
3-[2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-2-(1,3-thiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
CID 168874712
1-[3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]-3-methylurea
CID 174059590
3-[[[(S)-1H-imidazol-2-yl(phenyl)methyl]amino]methyl]benzamide
CID 97306827
tert-butyl 3-[[2-[1-(benzenesulfonamido)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1,3-benzothiazol-6-yl]oxymethyl]azetidine-1-carboxylate
CID 174059543
(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 173140434
3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide
CID 174229842
N-[1-(1H-imidazol-2-yl)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106084964
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
N-[1-(1H-imidazol-2-yl)-2-phenylethyl]-2,2-diphenylacetamide
CID 10452448
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide (CID 168874708) is 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(C[C@H](NS(=O)(=O)c2ccccc2)c2ncc[nH]2)c1.
What is the InChIKey of 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IFDBUHJGEBPZFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O3S/c19-17(22-24)14-6-4-5-13(11-14)12-16(18-20-9-10-21-18)23-27(25,26)15-7-2-1-3-8-15/h1-11,16,23-24H,12H2,(H2,19,22)(H,20,21)/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide?
3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 385.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(benzenesulfonamido)-2-(1H-imidazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 168874708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).