(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide

C23H26ClF2N3O7S2 — CID 10312240

IUPAC(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide
SMILESCC(C)(SCC(=O)N1CCOCC1)[C@@H](NS(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)NO
InChIInChI=1S/C23H26ClF2N3O7S2/c1-23(2,37-13-19(30)29-7-9-35-10-8-29)21(22(31)27-32)28-38(33,34)16-11-17(25)20(18(26)12-16)36-15-5-3-14(24)4-6-15/h3-6,11-12,21,28,32H,7-10,13H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyZUFZRKFFSBSDMA-NRFANRHFSA-N
MW594.06 g/mol
LogP2.93
Rot. Bonds10

About (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide

(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide (PubChem CID 10312240) has the molecular formula C23H26ClF2N3O7S2 and a molecular weight of 594.06 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide
PubChem CID10312240
Molecular FormulaC23H26ClF2N3O7S2
Molecular Weight594.06 g/mol
Exact Mass593.09
IUPAC Name(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide
SMILESCC(C)(SCC(=O)N1CCOCC1)[C@@H](NS(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)NO
InChIInChI=1S/C23H26ClF2N3O7S2/c1-23(2,37-13-19(30)29-7-9-35-10-8-29)21(22(31)27-32)28-38(33,34)16-11-17(25)20(18(26)12-16)36-15-5-3-14(24)4-6-15/h3-6,11-12,21,28,32H,7-10,13H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyZUFZRKFFSBSDMA-NRFANRHFSA-N
XLogP2.93
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide?
The IUPAC name of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide (CID 10312240) is (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide is CC(C)(SCC(=O)N1CCOCC1)[C@@H](NS(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)C(=O)NO.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide?
The InChIKey is ZUFZRKFFSBSDMA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClF2N3O7S2/c1-23(2,37-13-19(30)29-7-9-35-10-8-29)21(22(31)27-32)28-38(33,34)16-11-17(25)20(18(26)12-16)36-15-5-3-14(24)4-6-15/h3-6,11-12,21,28,32H,7-10,13H2,1-2H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide?
(2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide has a molecular weight of 594.06 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide is sourced from PubChem (CID 10312240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).