N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide

C16H25N3O4S — CID 22377202

IUPACN-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide
SMILESCCCCC(C)c1cc(OC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H25N3O4S/c1-5-6-7-10(2)11-8-13(23-3)12(15(20)19-16(17)18)9-14(11)24(4,21)22/h8-10H,5-7H2,1-4H3,(H4,17,18,19,20)
InChIKeyYCEMOKGDMNTVGJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.81
Rot. Bonds7

About N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide (PubChem CID 22377202) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide
PubChem CID22377202
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide
SMILESCCCCC(C)c1cc(OC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H25N3O4S/c1-5-6-7-10(2)11-8-13(23-3)12(15(20)19-16(17)18)9-14(11)24(4,21)22/h8-10H,5-7H2,1-4H3,(H4,17,18,19,20)
InChIKeyYCEMOKGDMNTVGJ-UHFFFAOYSA-N
XLogP1.81
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.81
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 N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide (CID 22377202) is N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide is CCCCC(C)c1cc(OC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide?
The InChIKey is YCEMOKGDMNTVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-5-6-7-10(2)11-8-13(23-3)12(15(20)19-16(17)18)9-14(11)24(4,21)22/h8-10H,5-7H2,1-4H3,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide has a molecular weight of 355.46 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-hexan-2-yl-2-methoxy-5-methylsulfonylbenzamide is sourced from PubChem (CID 22377202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).