2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide

C14H21N5O3S — CID 10854579

IUPAC2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCCC1
InChIInChI=1S/C14H21N5O3S/c1-23(21,22)12-7-9(13(20)18-14(16)17)10(15)8-11(12)19-5-3-2-4-6-19/h7-8H,2-6,15H2,1H3,(H4,16,17,18,20)
InChIKeyFQIMGIJTBODBQG-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.08
Rot. Bonds3

About 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide

2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide (PubChem CID 10854579) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide
PubChem CID10854579
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCCC1
InChIInChI=1S/C14H21N5O3S/c1-23(21,22)12-7-9(13(20)18-14(16)17)10(15)8-11(12)19-5-3-2-4-6-19/h7-8H,2-6,15H2,1H3,(H4,16,17,18,20)
InChIKeyFQIMGIJTBODBQG-UHFFFAOYSA-N
XLogP0.08
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The IUPAC name of 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide (CID 10854579) is 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The canonical SMILES for 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCCC1.
What is the InChIKey of 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The InChIKey is FQIMGIJTBODBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-23(21,22)12-7-9(13(20)18-14(16)17)10(15)8-11(12)19-5-3-2-4-6-19/h7-8H,2-6,15H2,1H3,(H4,16,17,18,20).
What are the key properties of 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide has a molecular weight of 339.42 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(diaminomethylidene)-5-methylsulfonyl-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 10854579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).