(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide

C21H27FN4O4S — CID 10151554

IUPAC(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide
SMILESNCC1CCC(C[C@H](NS(=O)(=O)c2ccc(-c3cccc(F)c3)nc2)C(=O)NO)CC1
InChIInChI=1S/C21H27FN4O4S/c22-17-3-1-2-16(11-17)19-9-8-18(13-24-19)31(29,30)26-20(21(27)25-28)10-14-4-6-15(12-23)7-5-14/h1-3,8-9,11,13-15,20,26,28H,4-7,10,12,23H2,(H,25,27)/t14?,15?,20-/m0/s1
InChIKeySBSQQZIRBKWXSU-WSNMIEGMSA-N
MW450.54 g/mol
LogP2.20
Rot. Bonds8

About (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide

(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide (PubChem CID 10151554) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide
PubChem CID10151554
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide
SMILESNCC1CCC(C[C@H](NS(=O)(=O)c2ccc(-c3cccc(F)c3)nc2)C(=O)NO)CC1
InChIInChI=1S/C21H27FN4O4S/c22-17-3-1-2-16(11-17)19-9-8-18(13-24-19)31(29,30)26-20(21(27)25-28)10-14-4-6-15(12-23)7-5-14/h1-3,8-9,11,13-15,20,26,28H,4-7,10,12,23H2,(H,25,27)/t14?,15?,20-/m0/s1
InChIKeySBSQQZIRBKWXSU-WSNMIEGMSA-N
XLogP2.20
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide?
The IUPAC name of (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide (CID 10151554) is (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide.
What is the SMILES notation for (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide?
The canonical SMILES for (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide is NCC1CCC(C[C@H](NS(=O)(=O)c2ccc(-c3cccc(F)c3)nc2)C(=O)NO)CC1.
What is the InChIKey of (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide?
The InChIKey is SBSQQZIRBKWXSU-WSNMIEGMSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c22-17-3-1-2-16(11-17)19-9-8-18(13-24-19)31(29,30)26-20(21(27)25-28)10-14-4-6-15(12-23)7-5-14/h1-3,8-9,11,13-15,20,26,28H,4-7,10,12,23H2,(H,25,27)/t14?,15?,20-/m0/s1.
What are the key properties of (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide?
(2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide has a molecular weight of 450.54 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(aminomethyl)cyclohexyl]-2-[[6-(3-fluorophenyl)-3-pyridinyl]sulfonylamino]-N-hydroxypropanamide is sourced from PubChem (CID 10151554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).