3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide

C15H18N4O3S — CID 87901933

IUPAC3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)N(O)C(N)Cc2ccccc2)c1
InChIInChI=1S/C15H18N4O3S/c16-14(9-11-5-2-1-3-6-11)19(20)23(21,22)13-8-4-7-12(10-13)15(17)18/h1-8,10,14,20H,9,16H2,(H3,17,18)
InChIKeyQDANZJIVPWYIQZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP0.88
Rot. Bonds6

About 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide

3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide (PubChem CID 87901933) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
PubChem CID87901933
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)N(O)C(N)Cc2ccccc2)c1
InChIInChI=1S/C15H18N4O3S/c16-14(9-11-5-2-1-3-6-11)19(20)23(21,22)13-8-4-7-12(10-13)15(17)18/h1-8,10,14,20H,9,16H2,(H3,17,18)
InChIKeyQDANZJIVPWYIQZ-UHFFFAOYSA-N
XLogP0.88
TPSA133.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
3-(2-phenylethenylsulfonyl)benzenecarboximidamide
CID 57223238
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
CID 57002364
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552237
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
methyl (2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 2537053
1-[4-[benzyl(sulfamoyl)sulfamoyl]phenyl]-3-(3-carbamimidoylphenyl)urea
CID 91539665
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
3-butan-2-ylbenzenecarboximidamide
CID 129164232

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide?
The IUPAC name of 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide (CID 87901933) is 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide?
The canonical SMILES for 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(S(=O)(=O)N(O)C(N)Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide?
The InChIKey is QDANZJIVPWYIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c16-14(9-11-5-2-1-3-6-11)19(20)23(21,22)13-8-4-7-12(10-13)15(17)18/h1-8,10,14,20H,9,16H2,(H3,17,18).
What are the key properties of 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide?
3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide has a molecular weight of 334.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-phenylethyl)-hydroxysulfamoyl]benzenecarboximidamide is sourced from PubChem (CID 87901933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).