4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

C12H16ClN3O2S2 — CID 66383560

IUPAC4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H16ClN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)10-6-8(13)2-3-9(10)12(14)15/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15)
InChIKeyYRDVBXMNSUBHFE-UHFFFAOYSA-N
MW333.87 g/mol
LogP1.55
Rot. Bonds3

About 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide

4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (PubChem CID 66383560) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
PubChem CID66383560
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H16ClN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)10-6-8(13)2-3-9(10)12(14)15/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15)
InChIKeyYRDVBXMNSUBHFE-UHFFFAOYSA-N
XLogP1.55
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 51.55
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'}

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Related Compounds

4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66384135
2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 107279347
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861896
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382873
2-(3-methylsulfonylthiomorpholin-4-yl)pyrimidine-4-carboximidamide
CID 107550579
5-amino-3-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzamide
CID 107196208
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 81277243
(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103765707
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide (CID 66383560) is 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
The InChIKey is YRDVBXMNSUBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c1-20(17,18)11-7-19-5-4-16(11)10-6-8(13)2-3-9(10)12(14)15/h2-3,6,11H,4-5,7H2,1H3,(H3,14,15).
What are the key properties of 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide?
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide has a molecular weight of 333.87 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 66383560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).