N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C21H23F3N4O4S — CID 11784998

IUPACN-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccnc1
InChIInChI=1S/C21H23F3N4O4S/c22-21(23,24)17-7-9-18(10-8-17)33(31,32)26-12-14-3-5-15(6-4-14)19(29)27-28-20(30)16-2-1-11-25-13-16/h1-2,7-11,13-15,26H,3-6,12H2,(H,27,29)(H,28,30)
InChIKeyFLZRRCIUNARBHW-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.65
Rot. Bonds6

About N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11784998) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11784998
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC NameN-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccnc1
InChIInChI=1S/C21H23F3N4O4S/c22-21(23,24)17-7-9-18(10-8-17)33(31,32)26-12-14-3-5-15(6-4-14)19(29)27-28-20(30)16-2-1-11-25-13-16/h1-2,7-11,13-15,26H,3-6,12H2,(H,27,29)(H,28,30)
InChIKeyFLZRRCIUNARBHW-UHFFFAOYSA-N
XLogP2.65
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11156177
2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11191150
4-(benzenesulfonamidomethyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3444702
4-methyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11154648
4-ethyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521148
3,4-difluoro-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521160
methyl N-[4-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methylsulfamoyl]phenyl]carbamate
CID 71806969
4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 71786382
2-[4-(benzenesulfonamidomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 68813718
N-(cyclobutylmethyl)pyridine-3-sulfonamide
CID 47331342
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]thiophene-2-sulfonamide
CID 90521136

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11784998) is N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccnc1.
What is the InChIKey of N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FLZRRCIUNARBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c22-21(23,24)17-7-9-18(10-8-17)33(31,32)26-12-14-3-5-15(6-4-14)19(29)27-28-20(30)16-2-1-11-25-13-16/h1-2,7-11,13-15,26H,3-6,12H2,(H,27,29)(H,28,30).
What are the key properties of N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 484.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11784998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).