(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide

C20H21ClF2N4O6S — CID 10052333

IUPAC(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide
SMILESCNC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1
InChIInChI=1S/C20H21ClF2N4O6S/c1-24-18(28)11-26-6-7-27(17(10-26)20(29)25-30)34(31,32)14-8-15(22)19(16(23)9-14)33-13-4-2-12(21)3-5-13/h2-5,8-9,17,30H,6-7,10-11H2,1H3,(H,24,28)(H,25,29)/t17-/m0/s1
InChIKeyYMHMWPRXHQQJKB-KRWDZBQOSA-N
MW518.93 g/mol
LogP1.34
Rot. Bonds7

About (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide

(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide (PubChem CID 10052333) has the molecular formula C20H21ClF2N4O6S and a molecular weight of 518.93 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide
PubChem CID10052333
Molecular FormulaC20H21ClF2N4O6S
Molecular Weight518.93 g/mol
Exact Mass518.08
IUPAC Name(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide
SMILESCNC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1
InChIInChI=1S/C20H21ClF2N4O6S/c1-24-18(28)11-26-6-7-27(17(10-26)20(29)25-30)34(31,32)14-8-15(22)19(16(23)9-14)33-13-4-2-12(21)3-5-13/h2-5,8-9,17,30H,6-7,10-11H2,1H3,(H,24,28)(H,25,29)/t17-/m0/s1
InChIKeyYMHMWPRXHQQJKB-KRWDZBQOSA-N
XLogP1.34
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 51.34
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)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide (CID 10052333) is (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide is CNC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)[C@H](C(=O)NO)C1.
What is the InChIKey of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide?
The InChIKey is YMHMWPRXHQQJKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClF2N4O6S/c1-24-18(28)11-26-6-7-27(17(10-26)20(29)25-30)34(31,32)14-8-15(22)19(16(23)9-14)33-13-4-2-12(21)3-5-13/h2-5,8-9,17,30H,6-7,10-11H2,1H3,(H,24,28)(H,25,29)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide?
(2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide has a molecular weight of 518.93 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-[2-(methylamino)-2-oxoethyl]piperazine-2-carboxamide is sourced from PubChem (CID 10052333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).