4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid

C56H66BBrF2N6O8S2 — CID 161279094

IUPAC4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc2C)ccn1.Cc1cc(B(O)O)ccn1.Cc1cc(S(=O)(=O)NC2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)ccc1Br
InChIInChI=1S/C28H32FN3O3S.C22H26BrFN2O3S.C6H8BNO2/c1-18-16-26(12-13-27(18)23-14-15-30-19(2)17-23)36(34,35)32-25-10-6-22(7-11-25)28(33)31-20(3)21-4-8-24(29)9-5-21;1-14-13-20(11-12-21(14)23)30(28,29)26-19-9-5-17(6-10-19)22(27)25-15(2)16-3-7-18(24)8-4-16;1-5-4-6(7(9)10)2-3-8-5/h4-5,8-9,12-17,20,22,25,32H,6-7,10-11H2,1-3H3,(H,31,33);3-4,7-8,11-13,15,17,19,26H,5-6,9-10H2,1-2H3,(H,25,27);2-4,9-10H,1H3/t20-,22?,25?;15-,17?,19?;/m11./s1
InChIKeyVEVKXDYYDNLWFP-RYRIYMCDSA-N
MW1144.02 g/mol
LogP8.90
Rot. Bonds14

About 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid

4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid (PubChem CID 161279094) has the molecular formula C56H66BBrF2N6O8S2 and a molecular weight of 1144.02 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid
PubChem CID161279094
Molecular FormulaC56H66BBrF2N6O8S2
Molecular Weight1144.02 g/mol
Exact Mass1142.36
IUPAC Name4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc2C)ccn1.Cc1cc(B(O)O)ccn1.Cc1cc(S(=O)(=O)NC2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)ccc1Br
InChIInChI=1S/C28H32FN3O3S.C22H26BrFN2O3S.C6H8BNO2/c1-18-16-26(12-13-27(18)23-14-15-30-19(2)17-23)36(34,35)32-25-10-6-22(7-11-25)28(33)31-20(3)21-4-8-24(29)9-5-21;1-14-13-20(11-12-21(14)23)30(28,29)26-19-9-5-17(6-10-19)22(27)25-15(2)16-3-7-18(24)8-4-16;1-5-4-6(7(9)10)2-3-8-5/h4-5,8-9,12-17,20,22,25,32H,6-7,10-11H2,1-3H3,(H,31,33);3-4,7-8,11-13,15,17,19,26H,5-6,9-10H2,1-2H3,(H,25,27);2-4,9-10H,1H3/t20-,22?,25?;15-,17?,19?;/m11./s1
InChIKeyVEVKXDYYDNLWFP-RYRIYMCDSA-N
XLogP8.90
TPSA216.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.02
LogP ≤ 58.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid?
The IUPAC name of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid (CID 161279094) is 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid?
The canonical SMILES for 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid is Cc1cc(-c2ccc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc2C)ccn1.Cc1cc(B(O)O)ccn1.Cc1cc(S(=O)(=O)NC2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid?
The InChIKey is VEVKXDYYDNLWFP-RYRIYMCDSA-N. The full InChI is InChI=1S/C28H32FN3O3S.C22H26BrFN2O3S.C6H8BNO2/c1-18-16-26(12-13-27(18)23-14-15-30-19(2)17-23)36(34,35)32-25-10-6-22(7-11-25)28(33)31-20(3)21-4-8-24(29)9-5-21;1-14-13-20(11-12-21(14)23)30(28,29)26-19-9-5-17(6-10-19)22(27)25-15(2)16-3-7-18(24)8-4-16;1-5-4-6(7(9)10)2-3-8-5/h4-5,8-9,12-17,20,22,25,32H,6-7,10-11H2,1-3H3,(H,31,33);3-4,7-8,11-13,15,17,19,26H,5-6,9-10H2,1-2H3,(H,25,27);2-4,9-10H,1H3/t20-,22?,25?;15-,17?,19?;/m11./s1.
What are the key properties of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid?
4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid has a molecular weight of 1144.02 g/mol, XLogP of 8.90, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(2-methyl-4-pyridinyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide;(2-methyl-4-pyridinyl)boronic acid is sourced from PubChem (CID 161279094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).