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

C14H19N3O3S — CID 70193102

IUPAC4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESC/C=C(/C)c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C14H19N3O3S/c1-5-8(2)10-6-9(3)11(13(18)17-14(15)16)7-12(10)21(4,19)20/h5-7H,1-4H3,(H4,15,16,17,18)/b8-5-
InChIKeyPOCKDUGMEITSPX-YVMONPNESA-N
MW309.39 g/mol
LogP1.24
Rot. Bonds3

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

4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 70193102) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID70193102
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESC/C=C(/C)c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C14H19N3O3S/c1-5-8(2)10-6-9(3)11(13(18)17-14(15)16)7-12(10)21(4,19)20/h5-7H,1-4H3,(H4,15,16,17,18)/b8-5-
InChIKeyPOCKDUGMEITSPX-YVMONPNESA-N
XLogP1.24
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.24
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 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 70193102) is 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is C/C=C(/C)c1cc(C)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-methyl-5-methylsulfonylbenzamide?
The InChIKey is POCKDUGMEITSPX-YVMONPNESA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-5-8(2)10-6-9(3)11(13(18)17-14(15)16)7-12(10)21(4,19)20/h5-7H,1-4H3,(H4,15,16,17,18)/b8-5-.
What are the key properties of 4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 309.39 g/mol, XLogP of 1.24, 3 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-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 70193102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).