N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide

C17H24N4O4S — CID 58269634

IUPACN-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
SMILESCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H24N4O4S/c1-3-15(22)21-8-6-11(7-9-21)13-5-4-12(16(23)20-17(18)19)10-14(13)26(2,24)25/h4-5,10-11H,3,6-9H2,1-2H3,(H4,18,19,20,23)
InChIKeyWGLLOZFTMLKSGQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.62
Rot. Bonds4

About N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide

N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide (PubChem CID 58269634) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
PubChem CID58269634
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
SMILESCCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H24N4O4S/c1-3-15(22)21-8-6-11(7-9-21)13-5-4-12(16(23)20-17(18)19)10-14(13)26(2,24)25/h4-5,10-11H,3,6-9H2,1-2H3,(H4,18,19,20,23)
InChIKeyWGLLOZFTMLKSGQ-UHFFFAOYSA-N
XLogP0.62
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.62
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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Related Compounds

Cariporide
CID 151172
Cariporide Mesylate
CID 178019
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
4-cyclohexyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10735686
4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 21469745
N-(diaminomethylidene)-4-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269531
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 58269538
N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269562
N-(diaminomethylidene)-4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269563
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 58269724
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
CID 58269741
N-(diaminomethylidene)-2,2,4,4-tetramethyl-1,1-dioxo-3H-thiochromene-7-carboxamide
CID 10519966

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide (CID 58269634) is N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide is CCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
The InChIKey is WGLLOZFTMLKSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-3-15(22)21-8-6-11(7-9-21)13-5-4-12(16(23)20-17(18)19)10-14(13)26(2,24)25/h4-5,10-11H,3,6-9H2,1-2H3,(H4,18,19,20,23).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide?
N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide has a molecular weight of 380.47 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58269634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).