N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide

C12H19N3O4S — CID 76994146

IUPACN'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide
SMILESCOCCCS(=O)(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C12H19N3O4S/c1-9-4-5-10(12(13)14-16)8-11(9)15-20(17,18)7-3-6-19-2/h4-5,8,15-16H,3,6-7H2,1-2H3,(H2,13,14)
InChIKeyMTLIAZYWYMUXRX-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.87
Rot. Bonds7

About N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide

N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide (PubChem CID 76994146) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide
PubChem CID76994146
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide
SMILESCOCCCS(=O)(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C12H19N3O4S/c1-9-4-5-10(12(13)14-16)8-11(9)15-20(17,18)7-3-6-19-2/h4-5,8,15-16H,3,6-7H2,1-2H3,(H2,13,14)
InChIKeyMTLIAZYWYMUXRX-UHFFFAOYSA-N
XLogP0.87
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-chloro-N'-hydroxy-4-(3-methoxypropylsulfonylamino)benzenecarboximidamide
CID 107810010
3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 77045066
N-(5-bromo-2-methylphenyl)-3-methoxypropane-1-sulfonamide
CID 55171348
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 107656742
4-ethyl-3-(ethylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 92863678
butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 154299671
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide (CID 76994146) is N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide is COCCCS(=O)(=O)Nc1cc(C(N)=NO)ccc1C.
What is the InChIKey of N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide?
The InChIKey is MTLIAZYWYMUXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-4-5-10(12(13)14-16)8-11(9)15-20(17,18)7-3-6-19-2/h4-5,8,15-16H,3,6-7H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide?
N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide has a molecular weight of 301.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide is sourced from PubChem (CID 76994146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).