N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid

C15H20N4O6S2 — CID 6918372

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H16N4O3S.CH4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16;1-5(2,3)4/h3-8H,1-2H3,(H4,15,16,17,19);1H3,(H,2,3,4)
InChIKeyPFSNEEPXSAWFHI-UHFFFAOYSA-N
MW416.48 g/mol
LogP0.11
Rot. Bonds3

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid (PubChem CID 6918372) has the molecular formula C15H20N4O6S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid
PubChem CID6918372
Molecular FormulaC15H20N4O6S2
Molecular Weight416.48 g/mol
Exact Mass416.08
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H16N4O3S.CH4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16;1-5(2,3)4/h3-8H,1-2H3,(H4,15,16,17,19);1H3,(H,2,3,4)
InChIKeyPFSNEEPXSAWFHI-UHFFFAOYSA-N
XLogP0.11
TPSA174.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.11
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid (CID 6918372) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid?
The InChIKey is PFSNEEPXSAWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S.CH4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16;1-5(2,3)4/h3-8H,1-2H3,(H4,15,16,17,19);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid has a molecular weight of 416.48 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrol-1-ylbenzamide;methanesulfonic acid is sourced from PubChem (CID 6918372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).