N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide

C14H21N3O5S2 — CID 18927147

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C14H21N3O5S2/c1-4-6-24(21,22)12-7-9(5-2)10(13(18)17-14(15)16)8-11(12)23(3,19)20/h7-8H,4-6H2,1-3H3,(H4,15,16,17,18)
InChIKeySLQUHRGHMVPDEH-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.25
Rot. Bonds6

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide (PubChem CID 18927147) has the molecular formula C14H21N3O5S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
PubChem CID18927147
Molecular FormulaC14H21N3O5S2
Molecular Weight375.47 g/mol
Exact Mass375.09
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C14H21N3O5S2/c1-4-6-24(21,22)12-7-9(5-2)10(13(18)17-14(15)16)8-11(12)23(3,19)20/h7-8H,4-6H2,1-3H3,(H4,15,16,17,18)
InChIKeySLQUHRGHMVPDEH-UHFFFAOYSA-N
XLogP0.25
TPSA149.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.25
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-5-methylsulfonyl-4-propylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide (CID 18927147) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide is CCCS(=O)(=O)c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide?
The InChIKey is SLQUHRGHMVPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S2/c1-4-6-24(21,22)12-7-9(5-2)10(13(18)17-14(15)16)8-11(12)23(3,19)20/h7-8H,4-6H2,1-3H3,(H4,15,16,17,18).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide has a molecular weight of 375.47 g/mol, XLogP of 0.25, 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-5-methylsulfonyl-4-propylsulfonylbenzamide is sourced from PubChem (CID 18927147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).