N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide

C15H23N3O3S — CID 10687531

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide
SMILESCCCCCc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-4-5-6-7-11-8-10(2)12(14(19)18-15(16)17)9-13(11)22(3,20)21/h8-9H,4-7H2,1-3H3,(H4,16,17,18,19)
InChIKeyDHWYVJVUUJHLQY-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.54
Rot. Bonds6

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide (PubChem CID 10687531) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide
PubChem CID10687531
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide
SMILESCCCCCc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-4-5-6-7-11-8-10(2)12(14(19)18-15(16)17)9-13(11)22(3,20)21/h8-9H,4-7H2,1-3H3,(H4,16,17,18,19)
InChIKeyDHWYVJVUUJHLQY-UHFFFAOYSA-N
XLogP1.54
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide (CID 10687531) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide is CCCCCc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide?
The InChIKey is DHWYVJVUUJHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-4-5-6-7-11-8-10(2)12(14(19)18-15(16)17)9-13(11)22(3,20)21/h8-9H,4-7H2,1-3H3,(H4,16,17,18,19).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide has a molecular weight of 325.43 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide is sourced from PubChem (CID 10687531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).