4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C17H24N4O4S — CID 58269724

IUPAC4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCC(=O)N1CCC(c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H24N4O4S/c1-10-8-14(12-4-6-21(7-5-12)11(2)22)15(26(3,24)25)9-13(10)16(23)20-17(18)19/h8-9,12H,4-7H2,1-3H3,(H4,18,19,20,23)
InChIKeyBHNSDIWJQXPHSQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.54
Rot. Bonds3

About 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 58269724) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID58269724
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCC(=O)N1CCC(c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H24N4O4S/c1-10-8-14(12-4-6-21(7-5-12)11(2)22)15(26(3,24)25)9-13(10)16(23)20-17(18)19/h8-9,12H,4-7H2,1-3H3,(H4,18,19,20,23)
InChIKeyBHNSDIWJQXPHSQ-UHFFFAOYSA-N
XLogP0.54
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.54
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

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-propylbenzamide
CID 10613953
N-(diaminomethylidene)-2,3,4-trimethyl-5-methylsulfonylbenzamide
CID 10660637
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pentylbenzamide
CID 10687531
N-(diaminomethylidene)-3,5-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 10707962
N-(diaminomethylidene)-4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10712767
4-cyclohexyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10735686
N-(diaminomethylidene)-4,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 10756296

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 58269724) is 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is CC(=O)N1CCC(c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is BHNSDIWJQXPHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-10-8-14(12-4-6-21(7-5-12)11(2)22)15(26(3,24)25)9-13(10)16(23)20-17(18)19/h8-9,12H,4-7H2,1-3H3,(H4,18,19,20,23).
What are the key properties of 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 380.47 g/mol, XLogP of 0.54, 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)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 58269724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).