N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide

C18H27N3O3S — CID 18937325

IUPACN-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide
SMILESCCCc1cc(C2CCCC2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H27N3O3S/c1-4-6-12-9-15(13-8-5-7-11(13)2)16(25(3,23)24)10-14(12)17(22)21-18(19)20/h9-11,13H,4-8H2,1-3H3,(H4,19,20,21,22)
InChIKeyKHNOZFAHXQREQL-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.36
Rot. Bonds5

About N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide

N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide (PubChem CID 18937325) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide
PubChem CID18937325
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide
SMILESCCCc1cc(C2CCCC2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H27N3O3S/c1-4-6-12-9-15(13-8-5-7-11(13)2)16(25(3,23)24)10-14(12)17(22)21-18(19)20/h9-11,13H,4-8H2,1-3H3,(H4,19,20,21,22)
InChIKeyKHNOZFAHXQREQL-UHFFFAOYSA-N
XLogP2.36
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.36
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
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-(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
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylsulfanylbenzamide
CID 10520407
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide
CID 10544347

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide (CID 18937325) is N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide is CCCc1cc(C2CCCC2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide?
The InChIKey is KHNOZFAHXQREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-4-6-12-9-15(13-8-5-7-11(13)2)16(25(3,23)24)10-14(12)17(22)21-18(19)20/h9-11,13H,4-8H2,1-3H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide?
N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide has a molecular weight of 365.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide is sourced from PubChem (CID 18937325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).