3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide

C12H27N3O3S — CID 79600343

IUPAC3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)CCOC(C)C
InChIInChI=1S/C12H27N3O3S/c1-10(2)9-15(6-5-12(13)14)19(16,17)8-7-18-11(3)4/h10-11H,5-9H2,1-4H3,(H3,13,14)
InChIKeyRXWLSYFENLVPTM-UHFFFAOYSA-N
MW293.43 g/mol
LogP1.03
Rot. Bonds10

About 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide

3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide (PubChem CID 79600343) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide
PubChem CID79600343
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC Name3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)CCOC(C)C
InChIInChI=1S/C12H27N3O3S/c1-10(2)9-15(6-5-12(13)14)19(16,17)8-7-18-11(3)4/h10-11H,5-9H2,1-4H3,(H3,13,14)
InChIKeyRXWLSYFENLVPTM-UHFFFAOYSA-N
XLogP1.03
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide?
The IUPAC name of 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide (CID 79600343) is 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide.
What is the SMILES notation for 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide?
The canonical SMILES for 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)CCOC(C)C.
What is the InChIKey of 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide?
The InChIKey is RXWLSYFENLVPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3S/c1-10(2)9-15(6-5-12(13)14)19(16,17)8-7-18-11(3)4/h10-11H,5-9H2,1-4H3,(H3,13,14).
What are the key properties of 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide?
3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide has a molecular weight of 293.43 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(2-propan-2-yloxyethylsulfonyl)amino]propanimidamide is sourced from PubChem (CID 79600343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).