4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

C15H21N3O3S — CID 70192375

IUPAC4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESC/C=C(/C)c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C15H21N3O3S/c1-5-9(3)11-7-10(6-2)12(14(19)18-15(16)17)8-13(11)22(4,20)21/h5,7-8H,6H2,1-4H3,(H4,16,17,18,19)/b9-5-
InChIKeyJCNQRRSXGQQSPB-UITAMQMPSA-N
MW323.42 g/mol
LogP1.49
Rot. Bonds4

About 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 70192375) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID70192375
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESC/C=C(/C)c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C15H21N3O3S/c1-5-9(3)11-7-10(6-2)12(14(19)18-15(16)17)8-13(11)22(4,20)21/h5,7-8H,6H2,1-4H3,(H4,16,17,18,19)/b9-5-
InChIKeyJCNQRRSXGQQSPB-UITAMQMPSA-N
XLogP1.49
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.49
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-methyl-5-methylsulfonylbenzamide
CID 70193102
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
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
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 70192375) is 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is C/C=C(/C)c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is JCNQRRSXGQQSPB-UITAMQMPSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-5-9(3)11-7-10(6-2)12(14(19)18-15(16)17)8-13(11)22(4,20)21/h5,7-8H,6H2,1-4H3,(H4,16,17,18,19)/b9-5-.
What are the key properties of 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 323.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 70192375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).