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

C21H22F3N5O4S — CID 58269523

IUPACN-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O4S/c22-21(23,24)17-11-14(18(30)28-20(25)26)3-6-16(17)12-7-9-29(10-8-12)19(31)13-1-4-15(5-2-13)34(27,32)33/h1-6,11-12H,7-10H2,(H2,27,32,33)(H4,25,26,28,30)
InChIKeyQUNSHWVUJWWFTL-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.79
Rot. Bonds4

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

N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269523) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269523
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC NameN-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O4S/c22-21(23,24)17-11-14(18(30)28-20(25)26)3-6-16(17)12-7-9-29(10-8-12)19(31)13-1-4-15(5-2-13)34(27,32)33/h1-6,11-12H,7-10H2,(H2,27,32,33)(H4,25,26,28,30)
InChIKeyQUNSHWVUJWWFTL-UHFFFAOYSA-N
XLogP1.79
TPSA161.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.79
H-Bond Donors ≤ 53
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

4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
CID 135393499
4-(3,4-Dihydroisoquinolin-2(1h)-Ylcarbonyl)benzenesulfonamide
CID 91827505
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-(2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269531
N-(diaminomethylidene)-4-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269548
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
N-(diaminomethylidene)-4-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269563

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269523) is N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QUNSHWVUJWWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c22-21(23,24)17-11-14(18(30)28-20(25)26)3-6-16(17)12-7-9-29(10-8-12)19(31)13-1-4-15(5-2-13)34(27,32)33/h1-6,11-12H,7-10H2,(H2,27,32,33)(H4,25,26,28,30).
What are the key properties of N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 497.50 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).