N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide

C13H19N3O3S — CID 18937037

IUPACN-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide
SMILESCCCc1c(C(=O)N=C(N)N)ccc(C)c1S(C)(=O)=O
InChIInChI=1S/C13H19N3O3S/c1-4-5-9-10(12(17)16-13(14)15)7-6-8(2)11(9)20(3,18)19/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17)
InChIKeyPAWNRPPTOPVJAX-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.76
Rot. Bonds4

About N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide

N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide (PubChem CID 18937037) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide
PubChem CID18937037
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide
SMILESCCCc1c(C(=O)N=C(N)N)ccc(C)c1S(C)(=O)=O
InChIInChI=1S/C13H19N3O3S/c1-4-5-9-10(12(17)16-13(14)15)7-6-8(2)11(9)20(3,18)19/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17)
InChIKeyPAWNRPPTOPVJAX-UHFFFAOYSA-N
XLogP0.76
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-methylsulfonyl-2-propylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide (CID 18937037) is N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide is CCCc1c(C(=O)N=C(N)N)ccc(C)c1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide?
The InChIKey is PAWNRPPTOPVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-5-9-10(12(17)16-13(14)15)7-6-8(2)11(9)20(3,18)19/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide?
N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide has a molecular weight of 297.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-3-methylsulfonyl-2-propylbenzamide is sourced from PubChem (CID 18937037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).