N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide

C18H26N4O4S — CID 58269741

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
SMILESCCC(=O)N1CCC(c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C18H26N4O4S/c1-4-16(23)22-7-5-12(6-8-22)14-9-11(2)13(17(24)21-18(19)20)10-15(14)27(3,25)26/h9-10,12H,4-8H2,1-3H3,(H4,19,20,21,24)
InChIKeyFUXADAMOXLPXMT-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.93
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide (PubChem CID 58269741) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
PubChem CID58269741
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
SMILESCCC(=O)N1CCC(c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C18H26N4O4S/c1-4-16(23)22-7-5-12(6-8-22)14-9-11(2)13(17(24)21-18(19)20)10-15(14)27(3,25)26/h9-10,12H,4-8H2,1-3H3,(H4,19,20,21,24)
InChIKeyFUXADAMOXLPXMT-UHFFFAOYSA-N
XLogP0.93
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.93
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)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide (CID 58269741) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide is CCC(=O)N1CCC(c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
The InChIKey is FUXADAMOXLPXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-4-16(23)22-7-5-12(6-8-22)14-9-11(2)13(17(24)21-18(19)20)10-15(14)27(3,25)26/h9-10,12H,4-8H2,1-3H3,(H4,19,20,21,24).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide has a molecular weight of 394.50 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58269741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).