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

C28H31FN4O4S — CID 58292270

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2cccc(NC(=O)Nc3ccccc3)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H31FN4O4S/c1-19(20-10-14-22(29)15-11-20)30-27(34)21-12-16-24(17-13-21)33-38(36,37)26-9-5-8-25(18-26)32-28(35)31-23-6-3-2-4-7-23/h2-11,14-15,18-19,21,24,33H,12-13,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t19-,21?,24?/m1/s1
InChIKeyAEZKYZAFMIMULD-JVIIGWRGSA-N
MW538.65 g/mol
LogP5.18
Rot. Bonds8

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

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 58292270) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID58292270
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2cccc(NC(=O)Nc3ccccc3)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H31FN4O4S/c1-19(20-10-14-22(29)15-11-20)30-27(34)21-12-16-24(17-13-21)33-38(36,37)26-9-5-8-25(18-26)32-28(35)31-23-6-3-2-4-7-23/h2-11,14-15,18-19,21,24,33H,12-13,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t19-,21?,24?/m1/s1
InChIKeyAEZKYZAFMIMULD-JVIIGWRGSA-N
XLogP5.18
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(9H-fluoren-2-ylsulfonylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90216895
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
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
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-indol-5-ylsulfonylamino)cyclohexane-1-carboxamide
CID 58074371
N-[1-(4-fluorophenyl)ethyl]-4-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 76743719
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-nitro-4-(2-phenylethynyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 58074338
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(4-pyridin-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58292066
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
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-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 58292270) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2cccc(NC(=O)Nc3ccccc3)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is AEZKYZAFMIMULD-JVIIGWRGSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-19(20-10-14-22(29)15-11-20)30-27(34)21-12-16-24(17-13-21)33-38(36,37)26-9-5-8-25(18-26)32-28(35)31-23-6-3-2-4-7-23/h2-11,14-15,18-19,21,24,33H,12-13,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t19-,21?,24?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58292270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).