4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

C15H23N3O3S — CID 18937147

IUPAC4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCCCc1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-4-6-7-11-8-10(5-2)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)
InChIKeyXIAOJYDPBVQSCV-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.41
Rot. Bonds6

About 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 18937147) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID18937147
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCCCc1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-4-6-7-11-8-10(5-2)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)
InChIKeyXIAOJYDPBVQSCV-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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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Related Compounds

N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
CID 18937160
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide
CID 18937049
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 22101399
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 18937147) is 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCCCc1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is XIAOJYDPBVQSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-4-6-7-11-8-10(5-2)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 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 325.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18937147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).