N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide

C26H32FN5O3S — CID 66710182

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(C4CCCN4)[nH]c3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H32FN5O3S/c1-16(17-4-8-19(27)9-5-17)29-26(33)18-6-10-20(11-7-18)32-36(34,35)21-12-13-22-24(15-21)31-25(30-22)23-3-2-14-28-23/h4-5,8-9,12-13,15-16,18,20,23,28,32H,2-3,6-7,10-11,14H2,1H3,(H,29,33)(H,30,31)/t16-,18?,20?,23?/m1/s1
InChIKeyUPMYSYXWEIYBID-NZVHKZKCSA-N
MW513.64 g/mol
LogP3.84
Rot. Bonds7

About N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 66710182) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
PubChem CID66710182
Molecular FormulaC26H32FN5O3S
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(C4CCCN4)[nH]c3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H32FN5O3S/c1-16(17-4-8-19(27)9-5-17)29-26(33)18-6-10-20(11-7-18)32-36(34,35)21-12-13-22-24(15-21)31-25(30-22)23-3-2-14-28-23/h4-5,8-9,12-13,15-16,18,20,23,28,32H,2-3,6-7,10-11,14H2,1H3,(H,29,33)(H,30,31)/t16-,18?,20?,23?/m1/s1
InChIKeyUPMYSYXWEIYBID-NZVHKZKCSA-N
XLogP3.84
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319
4-[(2-cyclopropyl-1H-indol-6-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90096658
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-indol-5-ylsulfonylamino)cyclohexane-1-carboxamide
CID 58074371
4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216894
tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158808935
4-[(1,2-dimethylbenzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 56639932
4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(oxan-4-yl)-3H-benzimidazol-5-yl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(oxan-4-yl)-3H-indol-5-yl]sulfonylamino]cyclohexane-1-carboxamide;methane;oxane-4-carboxylic acid
CID 160693637
N-[1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 76743565
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292025
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066
4-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(6-phenyl-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58291935

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide (CID 66710182) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(C4CCCN4)[nH]c3c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is UPMYSYXWEIYBID-NZVHKZKCSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-16(17-4-8-19(27)9-5-17)29-26(33)18-6-10-20(11-7-18)32-36(34,35)21-12-13-22-24(15-21)31-25(30-22)23-3-2-14-28-23/h4-5,8-9,12-13,15-16,18,20,23,28,32H,2-3,6-7,10-11,14H2,1H3,(H,29,33)(H,30,31)/t16-,18?,20?,23?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 66710182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).