4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C16H22N4O4S — CID 58269538

IUPAC4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N4O4S/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)19-16(17)18)9-14(13)25(2,23)24/h3-4,9,11H,5-8H2,1-2H3,(H4,17,18,19,22)
InChIKeyNIPIPCPRDLMPNU-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.23
Rot. Bonds3

About 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 58269538) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID58269538
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N4O4S/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)19-16(17)18)9-14(13)25(2,23)24/h3-4,9,11H,5-8H2,1-2H3,(H4,17,18,19,22)
InChIKeyNIPIPCPRDLMPNU-UHFFFAOYSA-N
XLogP0.23
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.23
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
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
N-(diaminomethylidene)-3-methylsulfonyl-4-(1-propanoylpiperidin-4-yl)benzamide
CID 58269634
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 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 58269538) is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is NIPIPCPRDLMPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)19-16(17)18)9-14(13)25(2,23)24/h3-4,9,11H,5-8H2,1-2H3,(H4,17,18,19,22).
What are the key properties of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 366.44 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 58269538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).