N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C29H28FN3O5S — CID 58074338

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O5S/c1-20(22-9-14-25(30)15-10-22)31-29(34)24-11-16-26(17-12-24)32-39(37,38)27-18-13-23(28(19-27)33(35)36)8-7-21-5-3-2-4-6-21/h2-6,9-10,13-15,18-20,24,26,32H,11-12,16-17H2,1H3,(H,31,34)/t20-,24?,26?/m1/s1
InChIKeyVGVKZHVBGJBFLE-ZLGIUERISA-N
MW549.62 g/mol
LogP4.85
Rot. Bonds7

About N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 58074338) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID58074338
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O5S/c1-20(22-9-14-25(30)15-10-22)31-29(34)24-11-16-26(17-12-24)32-39(37,38)27-18-13-23(28(19-27)33(35)36)8-7-21-5-3-2-4-6-21/h2-6,9-10,13-15,18-20,24,26,32H,11-12,16-17H2,1H3,(H,31,34)/t20-,24?,26?/m1/s1
InChIKeyVGVKZHVBGJBFLE-ZLGIUERISA-N
XLogP4.85
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(9H-fluoren-2-ylsulfonylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90216895
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 58292270
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-indol-5-ylsulfonylamino)cyclohexane-1-carboxamide
CID 58074371
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(6-phenyl-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58291935
4-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319
4-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292025
N-[1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-4-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 76743565
4-[[(2R)-2-ethyl-1,2,3,4-tetrahydroquinolin-6-yl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90217155
4-[(2-cyclopropyl-1H-indol-6-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90096658
4-[(1,2-dimethylbenzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 56639932

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 58074338) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C#Cc3ccccc3)c([N+](=O)[O-])c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is VGVKZHVBGJBFLE-ZLGIUERISA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-20(22-9-14-25(30)15-10-22)31-29(34)24-11-16-26(17-12-24)32-39(37,38)27-18-13-23(28(19-27)33(35)36)8-7-21-5-3-2-4-6-21/h2-6,9-10,13-15,18-20,24,26,32H,11-12,16-17H2,1H3,(H,31,34)/t20-,24?,26?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58074338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).