N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide

C14H20N4O4S — CID 10688515

IUPACN-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCC(O)C1
InChIInChI=1S/C14H20N4O4S/c1-23(21,22)12-7-9(13(20)17-14(15)16)4-5-11(12)18-6-2-3-10(19)8-18/h4-5,7,10,19H,2-3,6,8H2,1H3,(H4,15,16,17,20)
InChIKeyMDCPHGLEDGUWIC-UHFFFAOYSA-N
MW340.41 g/mol
LogP-0.54
Rot. Bonds3

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

N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide (PubChem CID 10688515) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide
PubChem CID10688515
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC NameN-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCC(O)C1
InChIInChI=1S/C14H20N4O4S/c1-23(21,22)12-7-9(13(20)17-14(15)16)4-5-11(12)18-6-2-3-10(19)8-18/h4-5,7,10,19H,2-3,6,8H2,1H3,(H4,15,16,17,20)
InChIKeyMDCPHGLEDGUWIC-UHFFFAOYSA-N
XLogP-0.54
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide (CID 10688515) is N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCCC(O)C1.
What is the InChIKey of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide?
The InChIKey is MDCPHGLEDGUWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-23(21,22)12-7-9(13(20)17-14(15)16)4-5-11(12)18-6-2-3-10(19)8-18/h4-5,7,10,19H,2-3,6,8H2,1H3,(H4,15,16,17,20).
What are the key properties of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide has a molecular weight of 340.41 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 10688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).