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

C15H22N4O4S — CID 11792443

IUPACN-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(N2CCCC(O)C2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H22N4O4S/c1-9-6-12(19-5-3-4-10(20)8-19)13(24(2,22)23)7-11(9)14(21)18-15(16)17/h6-7,10,20H,3-5,8H2,1-2H3,(H4,16,17,18,21)
InChIKeyDPPXWOYNMZGGCQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.23
Rot. Bonds3

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

N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 11792443) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide
PubChem CID11792443
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC NameN-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(N2CCCC(O)C2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H22N4O4S/c1-9-6-12(19-5-3-4-10(20)8-19)13(24(2,22)23)7-11(9)14(21)18-15(16)17/h6-7,10,20H,3-5,8H2,1-2H3,(H4,16,17,18,21)
InChIKeyDPPXWOYNMZGGCQ-UHFFFAOYSA-N
XLogP-0.23
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.23
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)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide (CID 11792443) is N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(N2CCCC(O)C2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is DPPXWOYNMZGGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-9-6-12(19-5-3-4-10(20)8-19)13(24(2,22)23)7-11(9)14(21)18-15(16)17/h6-7,10,20H,3-5,8H2,1-2H3,(H4,16,17,18,21).
What are the key properties of N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(3-hydroxypiperidin-1-yl)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 354.43 g/mol, XLogP of -0.23, 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)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 11792443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).