(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide

C25H29F3N4O7S — CID 10196776

IUPAC(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
SMILESO=C(NO)[C@H](CC1CCN(C(=O)N2CCOCC2)CC1)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C25H29F3N4O7S/c26-17-1-3-18(4-2-17)39-23-20(27)14-19(15-21(23)28)40(36,37)30-22(24(33)29-35)13-16-5-7-31(8-6-16)25(34)32-9-11-38-12-10-32/h1-4,14-16,22,30,35H,5-13H2,(H,29,33)/t22-/m0/s1
InChIKeyQTJWRCYRTLRMKK-QFIPXVFZSA-N
MW586.59 g/mol
LogP2.60
Rot. Bonds8

About (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide

(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide (PubChem CID 10196776) has the molecular formula C25H29F3N4O7S and a molecular weight of 586.59 g/mol. Its IUPAC name is (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
PubChem CID10196776
Molecular FormulaC25H29F3N4O7S
Molecular Weight586.59 g/mol
Exact Mass586.17
IUPAC Name(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
SMILESO=C(NO)[C@H](CC1CCN(C(=O)N2CCOCC2)CC1)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C25H29F3N4O7S/c26-17-1-3-18(4-2-17)39-23-20(27)14-19(15-21(23)28)40(36,37)30-22(24(33)29-35)13-16-5-7-31(8-6-16)25(34)32-9-11-38-12-10-32/h1-4,14-16,22,30,35H,5-13H2,(H,29,33)/t22-/m0/s1
InChIKeyQTJWRCYRTLRMKK-QFIPXVFZSA-N
XLogP2.60
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide (CID 10196776) is (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide is O=C(NO)[C@H](CC1CCN(C(=O)N2CCOCC2)CC1)NS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.
What is the InChIKey of (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is QTJWRCYRTLRMKK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29F3N4O7S/c26-17-1-3-18(4-2-17)39-23-20(27)14-19(15-21(23)28)40(36,37)30-22(24(33)29-35)13-16-5-7-31(8-6-16)25(34)32-9-11-38-12-10-32/h1-4,14-16,22,30,35H,5-13H2,(H,29,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 586.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 10196776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).