4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide

C22H29BrFN5O3S — CID 58074363

IUPAC4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2cnc(NCCN)c(Br)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H29BrFN5O3S/c1-14(15-2-6-17(24)7-3-15)28-22(30)16-4-8-18(9-5-16)29-33(31,32)19-12-20(23)21(27-13-19)26-11-10-25/h2-3,6-7,12-14,16,18,29H,4-5,8-11,25H2,1H3,(H,26,27)(H,28,30)/t14-,16?,18?/m1/s1
InChIKeyZAMQZEKKXXYEKS-MXWWQKGMSA-N
MW542.48 g/mol
LogP3.07
Rot. Bonds9

About 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide

4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 58074363) has the molecular formula C22H29BrFN5O3S and a molecular weight of 542.48 g/mol. Its IUPAC name is 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
PubChem CID58074363
Molecular FormulaC22H29BrFN5O3S
Molecular Weight542.48 g/mol
Exact Mass541.12
IUPAC Name4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2cnc(NCCN)c(Br)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H29BrFN5O3S/c1-14(15-2-6-17(24)7-3-15)28-22(30)16-4-8-18(9-5-16)29-33(31,32)19-12-20(23)21(27-13-19)26-11-10-25/h2-3,6-7,12-14,16,18,29H,4-5,8-11,25H2,1H3,(H,26,27)(H,28,30)/t14-,16?,18?/m1/s1
InChIKeyZAMQZEKKXXYEKS-MXWWQKGMSA-N
XLogP3.07
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(6-phenyl-3-pyridinyl)sulfonylamino]cyclohexane-1-carboxamide
CID 58291935
4-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 58292231
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-(phenylcarbamoylamino)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 58292270
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-[(4-acetamido-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 53239403
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-indol-5-ylsulfonylamino)cyclohexane-1-carboxamide
CID 58074371
4-[[5,6-bis(ethenyl)-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;4-[(5,6-diethyl-3-pyridinyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 158908649
4-[[4-(1,5-dimethylimidazol-2-yl)phenyl]sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 77478029
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 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide (CID 58074363) is 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2cnc(NCCN)c(Br)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is ZAMQZEKKXXYEKS-MXWWQKGMSA-N. The full InChI is InChI=1S/C22H29BrFN5O3S/c1-14(15-2-6-17(24)7-3-15)28-22(30)16-4-8-18(9-5-16)29-33(31,32)19-12-20(23)21(27-13-19)26-11-10-25/h2-3,6-7,12-14,16,18,29H,4-5,8-11,25H2,1H3,(H,26,27)(H,28,30)/t14-,16?,18?/m1/s1.
What are the key properties of 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 542.48 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-aminoethylamino)-5-bromo-3-pyridinyl]sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58074363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).