N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide

C16H23N3O3S — CID 19688207

IUPACN-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
SMILESCC/C(C)=C/c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-5-10(3)7-12-8-11(6-2)13(15(20)19-16(17)18)9-14(12)23(4,21)22/h7-9H,5-6H2,1-4H3,(H4,17,18,19,20)/b10-7+
InChIKeyJEIXFDOBFKYQND-JXMROGBWSA-N
MW337.45 g/mol
LogP1.88
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide (PubChem CID 19688207) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
PubChem CID19688207
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
SMILESCC/C(C)=C/c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-5-10(3)7-12-8-11(6-2)13(15(20)19-16(17)18)9-14(12)23(4,21)22/h7-9H,5-6H2,1-4H3,(H4,17,18,19,20)/b10-7+
InChIKeyJEIXFDOBFKYQND-JXMROGBWSA-N
XLogP1.88
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.88
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

4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 22101399
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
CID 161421190
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide (CID 19688207) is N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide is CC/C(C)=C/c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
The InChIKey is JEIXFDOBFKYQND-JXMROGBWSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-5-10(3)7-12-8-11(6-2)13(15(20)19-16(17)18)9-14(12)23(4,21)22/h7-9H,5-6H2,1-4H3,(H4,17,18,19,20)/b10-7+.
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide has a molecular weight of 337.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 19688207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).