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

C18H21N3O5S — CID 21463728

IUPACN-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
SMILESCCc1cc(Oc2ccc(OC)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H21N3O5S/c1-4-11-9-15(26-13-7-5-12(25-2)6-8-13)16(27(3,23)24)10-14(11)17(22)21-18(19)20/h5-10H,4H2,1-3H3,(H4,19,20,21,22)
InChIKeyJPFMRBPRNXBCGF-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.87
Rot. Bonds6

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

N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide (PubChem CID 21463728) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
PubChem CID21463728
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
SMILESCCc1cc(Oc2ccc(OC)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H21N3O5S/c1-4-11-9-15(26-13-7-5-12(25-2)6-8-13)16(27(3,23)24)10-14(11)17(22)21-18(19)20/h5-10H,4H2,1-3H3,(H4,19,20,21,22)
InChIKeyJPFMRBPRNXBCGF-UHFFFAOYSA-N
XLogP1.87
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide (CID 21463728) is N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide is CCc1cc(Oc2ccc(OC)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide?
The InChIKey is JPFMRBPRNXBCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-4-11-9-15(26-13-7-5-12(25-2)6-8-13)16(27(3,23)24)10-14(11)17(22)21-18(19)20/h5-10H,4H2,1-3H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide has a molecular weight of 391.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide is sourced from PubChem (CID 21463728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).