3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide

C13H20N4O3S — CID 76911647

IUPAC3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESNC(CCN(C1CC1)S(=O)(=O)CCc1ccncc1)=NO
InChIInChI=1S/C13H20N4O3S/c14-13(16-18)5-9-17(12-1-2-12)21(19,20)10-6-11-3-7-15-8-4-11/h3-4,7-8,12,18H,1-2,5-6,9-10H2,(H2,14,16)
InChIKeyREHKHWWYFJUGBC-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.55
Rot. Bonds8

About 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide

3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide (PubChem CID 76911647) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide
PubChem CID76911647
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESNC(CCN(C1CC1)S(=O)(=O)CCc1ccncc1)=NO
InChIInChI=1S/C13H20N4O3S/c14-13(16-18)5-9-17(12-1-2-12)21(19,20)10-6-11-3-7-15-8-4-11/h3-4,7-8,12,18H,1-2,5-6,9-10H2,(H2,14,16)
InChIKeyREHKHWWYFJUGBC-UHFFFAOYSA-N
XLogP0.55
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide (CID 76911647) is 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide is NC(CCN(C1CC1)S(=O)(=O)CCc1ccncc1)=NO.
What is the InChIKey of 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is REHKHWWYFJUGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c14-13(16-18)5-9-17(12-1-2-12)21(19,20)10-6-11-3-7-15-8-4-11/h3-4,7-8,12,18H,1-2,5-6,9-10H2,(H2,14,16).
What are the key properties of 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 312.39 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76911647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).