2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid

C12H19N5O6S — CID 68942464

IUPAC2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid
SMILESCc1ccc(N=C(N)N)cc1S(=O)(=O)N1CCOCC1.O=[N+]([O-])O
InChIInChI=1S/C12H18N4O3S.HNO3/c1-9-2-3-10(15-12(13)14)8-11(9)20(17,18)16-4-6-19-7-5-16;2-1(3)4/h2-3,8H,4-7H2,1H3,(H4,13,14,15);(H,2,3,4)
InChIKeyXTRAALWVEWIWPH-UHFFFAOYSA-N
MW361.38 g/mol
LogP-0.43
Rot. Bonds3

About 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid

2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid (PubChem CID 68942464) has the molecular formula C12H19N5O6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid.

Molecular Properties

Compound Name2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid
PubChem CID68942464
Molecular FormulaC12H19N5O6S
Molecular Weight361.38 g/mol
Exact Mass361.11
IUPAC Name2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid
SMILESCc1ccc(N=C(N)N)cc1S(=O)(=O)N1CCOCC1.O=[N+]([O-])O
InChIInChI=1S/C12H18N4O3S.HNO3/c1-9-2-3-10(15-12(13)14)8-11(9)20(17,18)16-4-6-19-7-5-16;2-1(3)4/h2-3,8H,4-7H2,1H3,(H4,13,14,15);(H,2,3,4)
InChIKeyXTRAALWVEWIWPH-UHFFFAOYSA-N
XLogP-0.43
TPSA174.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
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': 'nitro_group', '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 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid?
The IUPAC name of 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid (CID 68942464) is 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid.
What is the SMILES notation for 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid?
The canonical SMILES for 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid is Cc1ccc(N=C(N)N)cc1S(=O)(=O)N1CCOCC1.O=[N+]([O-])O.
What is the InChIKey of 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid?
The InChIKey is XTRAALWVEWIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S.HNO3/c1-9-2-3-10(15-12(13)14)8-11(9)20(17,18)16-4-6-19-7-5-16;2-1(3)4/h2-3,8H,4-7H2,1H3,(H4,13,14,15);(H,2,3,4).
What are the key properties of 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid?
2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid has a molecular weight of 361.38 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)guanidine;nitric acid is sourced from PubChem (CID 68942464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).