N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide

C11H15N3O2S — CID 61362713

IUPACN-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide
SMILESCS(=O)(=O)c1cccc(/C(=N/C2CC2)NN)c1
InChIInChI=1S/C11H15N3O2S/c1-17(15,16)10-4-2-3-8(7-10)11(14-12)13-9-5-6-9/h2-4,7,9H,5-6,12H2,1H3,(H,13,14)
InChIKeyGMWNDHXEXLJUKN-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.46
Rot. Bonds3

About N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide

N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide (PubChem CID 61362713) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide
PubChem CID61362713
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide
SMILESCS(=O)(=O)c1cccc(/C(=N/C2CC2)NN)c1
InChIInChI=1S/C11H15N3O2S/c1-17(15,16)10-4-2-3-8(7-10)11(14-12)13-9-5-6-9/h2-4,7,9H,5-6,12H2,1H3,(H,13,14)
InChIKeyGMWNDHXEXLJUKN-UHFFFAOYSA-N
XLogP0.46
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

N-amino-N'-(2-methoxyethyl)-3-methylsulfonylbenzenecarboximidamide
CID 62544328
N-amino-3-chloro-N'-cyclohexylbenzenecarboximidamide
CID 61363511
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
N-cyclopentyloxy-3-methylsulfonylbenzamide
CID 83203011
N-(4-aminocyclohexyl)-3-methylsulfonylbenzamide;hydrochloride
CID 119478074
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
methyl 3-methylsulfonylbenzoate
CID 6432252
N-(2-amino-2-cyclopropylethyl)-3-methylsulfonylbenzamide
CID 55243718
N-[(1S,2S)-2-tert-butylcyclohexyl]-3-methylsulfonylbenzamide
CID 39634709
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide?
The IUPAC name of N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide (CID 61362713) is N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide.
What is the SMILES notation for N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide?
The canonical SMILES for N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide is CS(=O)(=O)c1cccc(/C(=N/C2CC2)NN)c1.
What is the InChIKey of N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide?
The InChIKey is GMWNDHXEXLJUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-17(15,16)10-4-2-3-8(7-10)11(14-12)13-9-5-6-9/h2-4,7,9H,5-6,12H2,1H3,(H,13,14).
What are the key properties of N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide?
N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide has a molecular weight of 253.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-cyclopropyl-3-methylsulfonylbenzenecarboximidamide is sourced from PubChem (CID 61362713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).