N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide

C12H17N3O3S — CID 90697951

IUPACN'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17N3O3S/c1-9-4-5-10(12(13)14-16)8-11(9)19(17,18)15-6-2-3-7-15/h4-5,8,16H,2-3,6-7H2,1H3,(H2,13,14)
InChIKeyDDBCADYWMCXUIK-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.87
Rot. Bonds3

About N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide

N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide (PubChem CID 90697951) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide
PubChem CID90697951
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide
SMILESCc1ccc(C(N)=NO)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17N3O3S/c1-9-4-5-10(12(13)14-16)8-11(9)19(17,18)15-6-2-3-7-15/h4-5,8,16H,2-3,6-7H2,1H3,(H2,13,14)
InChIKeyDDBCADYWMCXUIK-UHFFFAOYSA-N
XLogP0.87
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
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'}

Analyze N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
N-(2-carbamoylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 50946665
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
(3,5-dimethylpyrazol-1-yl)-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 974222

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide (CID 90697951) is N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide is Cc1ccc(C(N)=NO)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide?
The InChIKey is DDBCADYWMCXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-9-4-5-10(12(13)14-16)8-11(9)19(17,18)15-6-2-3-7-15/h4-5,8,16H,2-3,6-7H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide?
N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide has a molecular weight of 283.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methyl-3-pyrrolidin-1-ylsulfonylbenzenecarboximidamide is sourced from PubChem (CID 90697951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).