N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride

C13H19ClN4O3S2 — CID 23359267

IUPACN-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride
SMILESCS(=O)(=O)/N=C(\N)NC(=O)c1ccc(N2CCSCC2)cc1.Cl
InChIInChI=1S/C13H18N4O3S2.ClH/c1-22(19,20)16-13(14)15-12(18)10-2-4-11(5-3-10)17-6-8-21-9-7-17;/h2-5H,6-9H2,1H3,(H3,14,15,16,18);1H
InChIKeyZQHIYFUPBXCEPS-UHFFFAOYSA-N
MW378.91 g/mol
LogP0.67
Rot. Bonds3

About N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride

N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride (PubChem CID 23359267) has the molecular formula C13H19ClN4O3S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride
PubChem CID23359267
Molecular FormulaC13H19ClN4O3S2
Molecular Weight378.91 g/mol
Exact Mass378.06
IUPAC NameN-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride
SMILESCS(=O)(=O)/N=C(\N)NC(=O)c1ccc(N2CCSCC2)cc1.Cl
InChIInChI=1S/C13H18N4O3S2.ClH/c1-22(19,20)16-13(14)15-12(18)10-2-4-11(5-3-10)17-6-8-21-9-7-17;/h2-5H,6-9H2,1H3,(H3,14,15,16,18);1H
InChIKeyZQHIYFUPBXCEPS-UHFFFAOYSA-N
XLogP0.67
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 50.67
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

N-[(E)-N'-(butylsulfamoyl)carbamimidoyl]-4-piperidin-1-ylbenzamide
CID 19096173
N-[(Z)-N'-(3-phenylpropylsulfonyl)carbamimidoyl]-4-piperidin-1-ylbenzamide;dihydrochloride
CID 19096079
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
4-thiomorpholin-4-ylbenzenesulfonamide
CID 146142612
N-hydroxy-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 11231850
4-pyrrolidin-1-ylbenzohydrazide;hydrochloride
CID 163230065
4-(1,3-thiazolidin-3-yl)benzoate
CID 140714322
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
ethene;4-thiomorpholin-4-ylaniline
CID 156804699
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068488
4-amino-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 6244951

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride?
The IUPAC name of N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride (CID 23359267) is N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride?
The canonical SMILES for N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride is CS(=O)(=O)/N=C(\N)NC(=O)c1ccc(N2CCSCC2)cc1.Cl.
What is the InChIKey of N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride?
The InChIKey is ZQHIYFUPBXCEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2.ClH/c1-22(19,20)16-13(14)15-12(18)10-2-4-11(5-3-10)17-6-8-21-9-7-17;/h2-5H,6-9H2,1H3,(H3,14,15,16,18);1H.
What are the key properties of N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride?
N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride has a molecular weight of 378.91 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 23359267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).