3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide

C13H21N3O3S — CID 77045066

IUPAC3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)cc1NS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C13H21N3O3S/c1-9-5-6-10(12(14)15-17)7-11(9)16-20(18,19)8-13(2,3)4/h5-7,16-17H,8H2,1-4H3,(H2,14,15)
InChIKeyIMKNNBSVDAIUNR-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.88
Rot. Bonds4

About 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide

3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 77045066) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID77045066
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)cc1NS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C13H21N3O3S/c1-9-5-6-10(12(14)15-17)7-11(9)16-20(18,19)8-13(2,3)4/h5-7,16-17H,8H2,1-4H3,(H2,14,15)
InChIKeyIMKNNBSVDAIUNR-UHFFFAOYSA-N
XLogP1.88
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-hydroxy-3-(3-methoxypropylsulfonylamino)-4-methylbenzenecarboximidamide
CID 76994146
4-ethyl-3-(ethylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 92863678
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
3-(2-tert-butylsulfonylethoxy)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 107656742
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
3-chloro-N'-hydroxy-4-(3-methoxypropylsulfonylamino)benzenecarboximidamide
CID 107810010
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
N-[2-amino-5-[(E)-1-phenylprop-1-enyl]phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 70510007

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide (CID 77045066) is 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide is Cc1ccc(C(N)=NO)cc1NS(=O)(=O)CC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is IMKNNBSVDAIUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9-5-6-10(12(14)15-17)7-11(9)16-20(18,19)8-13(2,3)4/h5-7,16-17H,8H2,1-4H3,(H2,14,15).
What are the key properties of 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide?
3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 299.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfonylamino)-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 77045066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).