tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate

C18H23BrClFN2O4S — CID 163391707

IUPACtert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)c(Br)c(S)c2F)[C@@H](CCO)C1
InChIInChI=1S/C18H23BrClFN2O4S/c1-18(2,3)27-17(26)22-5-6-23(10(9-22)4-7-24)16(25)11-8-12(20)13(19)15(28)14(11)21/h8,10,24,28H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyZDUOJQANDNLBCK-JTQLQIEISA-N
MW497.81 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 163391707) has the molecular formula C18H23BrClFN2O4S and a molecular weight of 497.81 g/mol. Its IUPAC name is tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID163391707
Molecular FormulaC18H23BrClFN2O4S
Molecular Weight497.81 g/mol
Exact Mass496.02
IUPAC Nametert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)c(Br)c(S)c2F)[C@@H](CCO)C1
InChIInChI=1S/C18H23BrClFN2O4S/c1-18(2,3)27-17(26)22-5-6-23(10(9-22)4-7-24)16(25)11-8-12(20)13(19)15(28)14(11)21/h8,10,24,28H,4-7,9H2,1-3H3/t10-/m0/s1
InChIKeyZDUOJQANDNLBCK-JTQLQIEISA-N
XLogP3.97
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 175572295
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684221
tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684485
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 156753313
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl 4-(5-chloro-2,3-difluoro-4-methylbenzoyl)piperazine-1-carboxylate;ethane;methanol
CID 156753312
tert-butyl 4-(4-bromo-5-chloro-2-fluorobenzoyl)piperazine-1-carboxylate
CID 167101735
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate (CID 163391707) is tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(Cl)c(Br)c(S)c2F)[C@@H](CCO)C1.
What is the InChIKey of tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is ZDUOJQANDNLBCK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H23BrClFN2O4S/c1-18(2,3)27-17(26)22-5-6-23(10(9-22)4-7-24)16(25)11-8-12(20)13(19)15(28)14(11)21/h8,10,24,28H,4-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 497.81 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 163391707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).