N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide

C11H17N3O3S — CID 76952883

IUPACN'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide
SMILESCc1cccc(S(=O)(=O)NCCCC(N)=NO)c1
InChIInChI=1S/C11H17N3O3S/c1-9-4-2-5-10(8-9)18(16,17)13-7-3-6-11(12)14-15/h2,4-5,8,13,15H,3,6-7H2,1H3,(H2,12,14)
InChIKeyHQIVKCPKNFWQLJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.80
Rot. Bonds6

About N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide

N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide (PubChem CID 76952883) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide
PubChem CID76952883
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide
SMILESCc1cccc(S(=O)(=O)NCCCC(N)=NO)c1
InChIInChI=1S/C11H17N3O3S/c1-9-4-2-5-10(8-9)18(16,17)13-7-3-6-11(12)14-15/h2,4-5,8,13,15H,3,6-7H2,1H3,(H2,12,14)
InChIKeyHQIVKCPKNFWQLJ-UHFFFAOYSA-N
XLogP0.80
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

5-[(3-bromophenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 77036740
4-[(4-fluorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 55102556
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
4-[(5-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76953333
N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392
N-[3-(butylamino)propyl]-3-methylbenzenesulfonamide
CID 155203443
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 55102606
5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N'-hydroxypentanimidamide
CID 77036767
4-[(2-chlorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76948260
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide (CID 76952883) is N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide is Cc1cccc(S(=O)(=O)NCCCC(N)=NO)c1.
What is the InChIKey of N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide?
The InChIKey is HQIVKCPKNFWQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-9-4-2-5-10(8-9)18(16,17)13-7-3-6-11(12)14-15/h2,4-5,8,13,15H,3,6-7H2,1H3,(H2,12,14).
What are the key properties of N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide?
N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide has a molecular weight of 271.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide is sourced from PubChem (CID 76952883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).