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

C15H22N4O3S — CID 10688406

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide
SMILESCc1cc(N2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H22N4O3S/c1-10-8-12(19-6-4-3-5-7-19)13(23(2,21)22)9-11(10)14(20)18-15(16)17/h8-9H,3-7H2,1-2H3,(H4,16,17,18,20)
InChIKeyLOKHIJHQTYHWHJ-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.80
Rot. Bonds3

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

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide (PubChem CID 10688406) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide
PubChem CID10688406
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide
SMILESCc1cc(N2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H22N4O3S/c1-10-8-12(19-6-4-3-5-7-19)13(23(2,21)22)9-11(10)14(20)18-15(16)17/h8-9H,3-7H2,1-2H3,(H4,16,17,18,20)
InChIKeyLOKHIJHQTYHWHJ-UHFFFAOYSA-N
XLogP0.80
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide (CID 10688406) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide is Cc1cc(N2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
The InChIKey is LOKHIJHQTYHWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-10-8-12(19-6-4-3-5-7-19)13(23(2,21)22)9-11(10)14(20)18-15(16)17/h8-9H,3-7H2,1-2H3,(H4,16,17,18,20).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide has a molecular weight of 338.43 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 10688406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).