(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide

C21H25BrN2O5S — CID 91395633

IUPAC(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide
SMILESO=C(C[C@H](c1ccccc1)S(=O)(=O)N1CCC(OCc2ccccc2Br)CC1)NO
InChIInChI=1S/C21H25BrN2O5S/c22-19-9-5-4-8-17(19)15-29-18-10-12-24(13-11-18)30(27,28)20(14-21(25)23-26)16-6-2-1-3-7-16/h1-9,18,20,26H,10-15H2,(H,23,25)/t20-/m1/s1
InChIKeyMARVZSOVRBSXRB-HXUWFJFHSA-N
MW497.41 g/mol
LogP3.40
Rot. Bonds8

About (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide

(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide (PubChem CID 91395633) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide
PubChem CID91395633
Molecular FormulaC21H25BrN2O5S
Molecular Weight497.41 g/mol
Exact Mass496.07
IUPAC Name(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide
SMILESO=C(C[C@H](c1ccccc1)S(=O)(=O)N1CCC(OCc2ccccc2Br)CC1)NO
InChIInChI=1S/C21H25BrN2O5S/c22-19-9-5-4-8-17(19)15-29-18-10-12-24(13-11-18)30(27,28)20(14-21(25)23-26)16-6-2-1-3-7-16/h1-9,18,20,26H,10-15H2,(H,23,25)/t20-/m1/s1
InChIKeyMARVZSOVRBSXRB-HXUWFJFHSA-N
XLogP3.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide?
The IUPAC name of (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide (CID 91395633) is (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide?
The canonical SMILES for (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide is O=C(C[C@H](c1ccccc1)S(=O)(=O)N1CCC(OCc2ccccc2Br)CC1)NO.
What is the InChIKey of (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide?
The InChIKey is MARVZSOVRBSXRB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c22-19-9-5-4-8-17(19)15-29-18-10-12-24(13-11-18)30(27,28)20(14-21(25)23-26)16-6-2-1-3-7-16/h1-9,18,20,26H,10-15H2,(H,23,25)/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide?
(3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide has a molecular weight of 497.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2-bromophenyl)methoxy]piperidin-1-yl]sulfonyl-N-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 91395633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).