2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide

C14H21N5O4S — CID 10713195

IUPAC2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCC(O)C1
InChIInChI=1S/C14H21N5O4S/c1-24(22,23)12-5-9(13(21)18-14(16)17)10(15)6-11(12)19-4-2-3-8(20)7-19/h5-6,8,20H,2-4,7,15H2,1H3,(H4,16,17,18,21)
InChIKeyADBANWBLLHLUHB-UHFFFAOYSA-N
MW355.42 g/mol
LogP-0.95
Rot. Bonds3

About 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide

2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide (PubChem CID 10713195) has the molecular formula C14H21N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide
PubChem CID10713195
Molecular FormulaC14H21N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Name2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCC(O)C1
InChIInChI=1S/C14H21N5O4S/c1-24(22,23)12-5-9(13(21)18-14(16)17)10(15)6-11(12)19-4-2-3-8(20)7-19/h5-6,8,20H,2-4,7,15H2,1H3,(H4,16,17,18,21)
InChIKeyADBANWBLLHLUHB-UHFFFAOYSA-N
XLogP-0.95
TPSA165.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide?
The IUPAC name of 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide (CID 10713195) is 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide?
The canonical SMILES for 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCC(O)C1.
What is the InChIKey of 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide?
The InChIKey is ADBANWBLLHLUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4S/c1-24(22,23)12-5-9(13(21)18-14(16)17)10(15)6-11(12)19-4-2-3-8(20)7-19/h5-6,8,20H,2-4,7,15H2,1H3,(H4,16,17,18,21).
What are the key properties of 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide?
2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide has a molecular weight of 355.42 g/mol, XLogP of -0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 10713195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).