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

C17H18ClN3O4S — CID 21463743

IUPAC4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(Oc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H18ClN3O4S/c1-3-10-8-14(25-13-7-5-4-6-12(13)18)15(26(2,23)24)9-11(10)16(22)21-17(19)20/h4-9H,3H2,1-2H3,(H4,19,20,21,22)
InChIKeyHFIXRDYVSIJKMN-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.51
Rot. Bonds5

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

4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 21463743) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID21463743
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(Oc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H18ClN3O4S/c1-3-10-8-14(25-13-7-5-4-6-12(13)18)15(26(2,23)24)9-11(10)16(22)21-17(19)20/h4-9H,3H2,1-2H3,(H4,19,20,21,22)
InChIKeyHFIXRDYVSIJKMN-UHFFFAOYSA-N
XLogP2.51
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
4-(4-chloro-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18930230
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375
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-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 22101399
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927180
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[N-methyl-2-(trifluoromethyl)anilino]benzamide
CID 18930173

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 21463743) is 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(Oc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is HFIXRDYVSIJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-3-10-8-14(25-13-7-5-4-6-12(13)18)15(26(2,23)24)9-11(10)16(22)21-17(19)20/h4-9H,3H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 395.87 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 21463743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).