N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide

C22H25FN4O4S — CID 44609646

IUPACN-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C22H25FN4O4S/c1-13-11-18(19(32(2,30)31)12-17(13)20(28)26-22(24)25)14-7-9-27(10-8-14)21(29)15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10H2,1-2H3,(H4,24,25,26,28)
InChIKeyCZMAQGQOXLCUMP-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.97
Rot. Bonds4

About N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 44609646) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID44609646
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC NameN-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C22H25FN4O4S/c1-13-11-18(19(32(2,30)31)12-17(13)20(28)26-22(24)25)14-7-9-27(10-8-14)21(29)15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10H2,1-2H3,(H4,24,25,26,28)
InChIKeyCZMAQGQOXLCUMP-UHFFFAOYSA-N
XLogP1.97
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.97
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-(diaminomethylidene)-2-methyl-4-[1-[4-(methylamino)benzoyl]piperidin-4-yl]-5-methylsulfonylbenzamide
CID 91506979
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
N-(diaminomethylidene)-2,5-dimethyl-4-[1-(6-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]benzamide
CID 58269553
4-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-N-(diaminomethylidene)-2,5-dimethylbenzamide
CID 58269745
N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 58269549
N-(diaminomethylidene)-4-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
CID 58269632
N-(diaminomethylidene)-4-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide;N-(diaminomethylidene)-4-[(3S)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 159303073
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 66560314
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 160696895
4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927207
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
CID 10740684

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide (CID 44609646) is N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide is Cc1cc(C2CCN(C(=O)c3ccc(F)cc3)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is CZMAQGQOXLCUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-13-11-18(19(32(2,30)31)12-17(13)20(28)26-22(24)25)14-7-9-27(10-8-14)21(29)15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10H2,1-2H3,(H4,24,25,26,28).
What are the key properties of N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 44609646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).