(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide

C25H29ClF2N4O7S — CID 87646863

IUPAC(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
SMILESNC(=O)[C@H](CC1CCN(C(=O)N2CCOCC2)CC1)N(O)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H29ClF2N4O7S/c26-17-1-3-18(4-2-17)39-23-20(27)14-19(15-21(23)28)40(36,37)32(35)22(24(29)33)13-16-5-7-30(8-6-16)25(34)31-9-11-38-12-10-31/h1-4,14-16,22,35H,5-13H2,(H2,29,33)/t22-/m0/s1
InChIKeyJCQYSCAJRXRUPI-QFIPXVFZSA-N
MW603.04 g/mol
LogP3.20
Rot. Bonds8

About (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide

(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide (PubChem CID 87646863) has the molecular formula C25H29ClF2N4O7S and a molecular weight of 603.04 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
PubChem CID87646863
Molecular FormulaC25H29ClF2N4O7S
Molecular Weight603.04 g/mol
Exact Mass602.14
IUPAC Name(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
SMILESNC(=O)[C@H](CC1CCN(C(=O)N2CCOCC2)CC1)N(O)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H29ClF2N4O7S/c26-17-1-3-18(4-2-17)39-23-20(27)14-19(15-21(23)28)40(36,37)32(35)22(24(29)33)13-16-5-7-30(8-6-16)25(34)31-9-11-38-12-10-31/h1-4,14-16,22,35H,5-13H2,(H2,29,33)/t22-/m0/s1
InChIKeyJCQYSCAJRXRUPI-QFIPXVFZSA-N
XLogP3.20
TPSA142.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.04
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chloro-phenoxy)-N-(1-hydroxy-6-morpholin-4-ylmethyl-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-(R)-yl)-benzenesulfonamide
CID 24768595
(2R)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-6-morpholin-4-ylhexanamide
CID 10128691
(2S)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide
CID 10153107
(2S)-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
CID 10196776
N-[(5R)-5-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]morpholine-4-carboxamide
CID 10218430
(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
CID 10290012
(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide
CID 10312240
ethyl 4-[2-[(3R)-4-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-(hydroxycarbamoyl)piperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 57977884
(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(morpholine-4-carbonyl)piperazine-2-carboxamide
CID 57977889
(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(piperidine-1-carbonylsulfamoyl)piperazine-2-carboxamide
CID 57977892
(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-morpholin-4-ylacetyl)piperazine-2-carboxamide
CID 57977893
(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-(2-piperidin-1-ylacetyl)piperazine-2-carboxamide
CID 57977900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide (CID 87646863) is (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide is NC(=O)[C@H](CC1CCN(C(=O)N2CCOCC2)CC1)N(O)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is JCQYSCAJRXRUPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29ClF2N4O7S/c26-17-1-3-18(4-2-17)39-23-20(27)14-19(15-21(23)28)40(36,37)32(35)22(24(29)33)13-16-5-7-30(8-6-16)25(34)31-9-11-38-12-10-31/h1-4,14-16,22,35H,5-13H2,(H2,29,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide?
(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 603.04 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-hydroxyamino]-3-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 87646863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).