4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide

C14H21N3O4S — CID 22377154

IUPAC4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide
SMILESCCC(C)c1ccc(C(=O)N=C(N)N)c(OC)c1S(C)(=O)=O
InChIInChI=1S/C14H21N3O4S/c1-5-8(2)9-6-7-10(13(18)17-14(15)16)11(21-3)12(9)22(4,19)20/h6-8H,5H2,1-4H3,(H4,15,16,17,18)
InChIKeyQWAXBQXRJSDTMJ-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.03
Rot. Bonds5

About 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide

4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide (PubChem CID 22377154) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide
PubChem CID22377154
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide
SMILESCCC(C)c1ccc(C(=O)N=C(N)N)c(OC)c1S(C)(=O)=O
InChIInChI=1S/C14H21N3O4S/c1-5-8(2)9-6-7-10(13(18)17-14(15)16)11(21-3)12(9)22(4,19)20/h6-8H,5H2,1-4H3,(H4,15,16,17,18)
InChIKeyQWAXBQXRJSDTMJ-UHFFFAOYSA-N
XLogP1.03
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide?
The IUPAC name of 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide (CID 22377154) is 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide?
The canonical SMILES for 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide is CCC(C)c1ccc(C(=O)N=C(N)N)c(OC)c1S(C)(=O)=O.
What is the InChIKey of 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide?
The InChIKey is QWAXBQXRJSDTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-5-8(2)9-6-7-10(13(18)17-14(15)16)11(21-3)12(9)22(4,19)20/h6-8H,5H2,1-4H3,(H4,15,16,17,18).
What are the key properties of 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide?
4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide has a molecular weight of 327.41 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(diaminomethylidene)-2-methoxy-3-methylsulfonylbenzamide is sourced from PubChem (CID 22377154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).