3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide

C22H27F2N3O5S — CID 87293282

IUPAC3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
SMILESNCC1CCC(CC(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)c(F)c2)C(=O)NO)CC1
InChIInChI=1S/C22H27F2N3O5S/c23-16-5-7-17(8-6-16)32-21-10-9-18(12-19(21)24)33(30,31)27-20(22(28)26-29)11-14-1-3-15(13-25)4-2-14/h5-10,12,14-15,20,27,29H,1-4,11,13,25H2,(H,26,28)
InChIKeyDCIOYAAVFDJNQF-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.06
Rot. Bonds9

About 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide

3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide (PubChem CID 87293282) has the molecular formula C22H27F2N3O5S and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
PubChem CID87293282
Molecular FormulaC22H27F2N3O5S
Molecular Weight483.54 g/mol
Exact Mass483.16
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
SMILESNCC1CCC(CC(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)c(F)c2)C(=O)NO)CC1
InChIInChI=1S/C22H27F2N3O5S/c23-16-5-7-17(8-6-16)32-21-10-9-18(12-19(21)24)33(30,31)27-20(22(28)26-29)11-14-1-3-15(13-25)4-2-14/h5-10,12,14-15,20,27,29H,1-4,11,13,25H2,(H,26,28)
InChIKeyDCIOYAAVFDJNQF-UHFFFAOYSA-N
XLogP3.06
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
CID 10238779
3-cyclopropyl-N-hydroxy-2-[(3-methylphenyl)sulfonylamino]propanamide
CID 10086045
(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
CID 10173993
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-2-piperidin-4-ylacetamide
CID 154318386
4-amino-N-(1-cyclopropylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 82844725
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]methanamine;hydrochloride
CID 166176148
[[3-fluoro-4-(4-fluorophenoxy)phenyl]methylideneamino]urea
CID 54483879
3-amino-N-(1-cyclopropylbutan-2-yl)-4-fluorobenzenesulfonamide
CID 63996811
3-cyclopropyl-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxybutanamide
CID 78416953

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide (CID 87293282) is 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide is NCC1CCC(CC(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)c(F)c2)C(=O)NO)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide?
The InChIKey is DCIOYAAVFDJNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O5S/c23-16-5-7-17(8-6-16)32-21-10-9-18(12-19(21)24)33(30,31)27-20(22(28)26-29)11-14-1-3-15(13-25)4-2-14/h5-10,12,14-15,20,27,29H,1-4,11,13,25H2,(H,26,28).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide?
3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide has a molecular weight of 483.54 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide is sourced from PubChem (CID 87293282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).