N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide

C14H20FN3O3S — CID 22377177

IUPACN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide
SMILESCCCC(C)c1cc(F)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C14H20FN3O3S/c1-4-5-8(2)9-6-11(15)10(13(19)18-14(16)17)7-12(9)22(3,20)21/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
InChIKeyKYCSXSAJYMDSNM-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.55
Rot. Bonds5

About N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide

N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide (PubChem CID 22377177) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide
PubChem CID22377177
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC NameN-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide
SMILESCCCC(C)c1cc(F)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C14H20FN3O3S/c1-4-5-8(2)9-6-11(15)10(13(19)18-14(16)17)7-12(9)22(3,20)21/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
InChIKeyKYCSXSAJYMDSNM-UHFFFAOYSA-N
XLogP1.55
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Cariporide
CID 151172
N-(2-Methyl-4,5-bis(methylsulfonyl)benzoyl)guanidine
CID 9799487
Cariporide Mesylate
CID 178019
(2-Methyl-5-(methyl-sulfonyl)benzoyl)guanidine
CID 9992527
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
4-cyano-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 10849356
N-diaminomethylene-2-methyl-4-(4-methylphenyl)-5-methylsulphonylbenzamide
CID 9798264
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 9883661
N-diaminomethylene-2-methyl-4-isopropyl-5-methylsulfonylbenzamide
CID 9904301
N-diaminomethylene3-methylsulfonyl-4-trifluoromethylbenzamide
CID 9906200
N-(diaminomethylidene)-6-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 10493081
N-(diaminomethylidene)-2,2,4,6-tetramethyl-1,1-dioxo-3,4-dihydrothiochromene-7-carboxamide
CID 10519965

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide (CID 22377177) is N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide is CCCC(C)c1cc(F)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide?
The InChIKey is KYCSXSAJYMDSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-4-5-8(2)9-6-11(15)10(13(19)18-14(16)17)7-12(9)22(3,20)21/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19).
What are the key properties of N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide?
N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide has a molecular weight of 329.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-fluoro-5-methylsulfonyl-4-pentan-2-ylbenzamide is sourced from PubChem (CID 22377177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).