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

C15H23N5O3S — CID 10807994

IUPAC4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(N2CCC(N)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H23N5O3S/c1-9-7-12(20-5-3-10(16)4-6-20)13(24(2,22)23)8-11(9)14(21)19-15(17)18/h7-8,10H,3-6,16H2,1-2H3,(H4,17,18,19,21)
InChIKeyWLSKQKWDHBNUSX-UHFFFAOYSA-N
MW353.45 g/mol
LogP-0.26
Rot. Bonds3

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

4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10807994) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10807994
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC Name4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(N2CCC(N)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H23N5O3S/c1-9-7-12(20-5-3-10(16)4-6-20)13(24(2,22)23)8-11(9)14(21)19-15(17)18/h7-8,10H,3-6,16H2,1-2H3,(H4,17,18,19,21)
InChIKeyWLSKQKWDHBNUSX-UHFFFAOYSA-N
XLogP-0.26
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.26
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 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10807994) is 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(N2CCC(N)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is WLSKQKWDHBNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-9-7-12(20-5-3-10(16)4-6-20)13(24(2,22)23)8-11(9)14(21)19-15(17)18/h7-8,10H,3-6,16H2,1-2H3,(H4,17,18,19,21).
What are the key properties of 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 353.45 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10807994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).