N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C23H26F3N5O4S — CID 58269548

IUPACN-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H26F3N5O4S/c1-30(2)36(34,35)17-6-3-15(4-7-17)21(33)31-11-9-14(10-12-31)18-8-5-16(20(32)29-22(27)28)13-19(18)23(24,25)26/h3-8,13-14H,9-12H2,1-2H3,(H4,27,28,29,32)
InChIKeySZRLIPRMVVAPHY-UHFFFAOYSA-N
MW525.55 g/mol
LogP2.39
Rot. Bonds5

About N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269548) has the molecular formula C23H26F3N5O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269548
Molecular FormulaC23H26F3N5O4S
Molecular Weight525.55 g/mol
Exact Mass525.17
IUPAC NameN-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H26F3N5O4S/c1-30(2)36(34,35)17-6-3-15(4-7-17)21(33)31-11-9-14(10-12-31)18-8-5-16(20(32)29-22(27)28)13-19(18)23(24,25)26/h3-8,13-14H,9-12H2,1-2H3,(H4,27,28,29,32)
InChIKeySZRLIPRMVVAPHY-UHFFFAOYSA-N
XLogP2.39
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 52.39
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-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine
CID 51031001
4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-(4-Benzylpiperidine-1-carbonyl)benzenesulfonamide
CID 155569076
1-(3-Fluorobenzoyl)-4-[(4-isopropylphenyl)sulfonyl]piperazine
CID 3237315
N-(diaminomethylidene)-4-[1-[4-(methylcarbamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 44610103
4-(1-benzoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269513
N-{4-[1-(4-Fluoro-benzoyl)-piperidin-4-yl]-3-trifluoromethyl-benzoyl}-guanidine
CID 58269516
N-(diaminomethylidene)-4-[1-(3-methylbutanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269522
N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269523
N-(diaminomethylidene)-4-[1-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269531
N-(diaminomethylidene)-3-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 58269551
N-(diaminomethylidene)-4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269562

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269548) is N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SZRLIPRMVVAPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4S/c1-30(2)36(34,35)17-6-3-15(4-7-17)21(33)31-11-9-14(10-12-31)18-8-5-16(20(32)29-22(27)28)13-19(18)23(24,25)26/h3-8,13-14H,9-12H2,1-2H3,(H4,27,28,29,32).
What are the key properties of N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.55 g/mol, XLogP of 2.39, 5 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-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).