2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide

C12H23N3O4S2 — CID 77135708

IUPAC2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide
SMILESCCCC(C(=O)N1CCSCC1S(=O)(=O)CC)C(N)=NO
InChIInChI=1S/C12H23N3O4S2/c1-3-5-9(11(13)14-17)12(16)15-6-7-20-8-10(15)21(18,19)4-2/h9-10,17H,3-8H2,1-2H3,(H2,13,14)
InChIKeyRHXBBGVJEYOIMI-UHFFFAOYSA-N
MW337.47 g/mol
LogP0.49
Rot. Bonds6

About 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide

2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide (PubChem CID 77135708) has the molecular formula C12H23N3O4S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide
PubChem CID77135708
Molecular FormulaC12H23N3O4S2
Molecular Weight337.47 g/mol
Exact Mass337.11
IUPAC Name2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide
SMILESCCCC(C(=O)N1CCSCC1S(=O)(=O)CC)C(N)=NO
InChIInChI=1S/C12H23N3O4S2/c1-3-5-9(11(13)14-17)12(16)15-6-7-20-8-10(15)21(18,19)4-2/h9-10,17H,3-8H2,1-2H3,(H2,13,14)
InChIKeyRHXBBGVJEYOIMI-UHFFFAOYSA-N
XLogP0.49
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one
CID 104685275
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-(3,4-dimethylpyrrolidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 79181074
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
2-(2,4-dimethylpiperidine-1-carbonyl)-N'-hydroxypentanimidamide
CID 76939929
N'-hydroxy-2-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pentanimidamide
CID 112748780
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
3-ethylsulfonyl-N'-phenylthiomorpholine-4-carboximidamide
CID 66375827
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide (CID 77135708) is 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide is CCCC(C(=O)N1CCSCC1S(=O)(=O)CC)C(N)=NO.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide?
The InChIKey is RHXBBGVJEYOIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S2/c1-3-5-9(11(13)14-17)12(16)15-6-7-20-8-10(15)21(18,19)4-2/h9-10,17H,3-8H2,1-2H3,(H2,13,14).
What are the key properties of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide?
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide has a molecular weight of 337.47 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide is sourced from PubChem (CID 77135708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).