tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride

C61H79ClF2N6O14S2 — CID 157151676

IUPACtert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride
SMILESCC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1C(=O)OC(C)(C)C.Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C27H36FN3O7S.C27H36FN3O5.C7H7ClO2S/c1-17-7-6-8-22(11-17)39(36,37)30-9-10-31(26(35)38-27(3,4)5)24(16-30)25(34)23(29-18(2)32)14-19-12-20(28)15-21(33)13-19;1-18(32)29-23(14-20-12-21(28)15-22(33)13-20)25(34)24-17-30(16-19-8-6-5-7-9-19)10-11-31(24)26(35)36-27(2,3)4;1-6-3-2-4-7(5-6)11(8,9)10/h6-8,11-13,15,23-25,33-34H,9-10,14,16H2,1-5H3,(H,29,32);5-9,12-13,15,23-25,33-34H,10-11,14,16-17H2,1-4H3,(H,29,32);2-5H,1H3/t2*23-,24+,25-;/m00./s1
InChIKeyALIBFMMUWTXOCH-KTAMZGQKSA-N
MW1257.91 g/mol
LogP7.54
Rot. Bonds15

About tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride

tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride (PubChem CID 157151676) has the molecular formula C61H79ClF2N6O14S2 and a molecular weight of 1257.91 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride
PubChem CID157151676
Molecular FormulaC61H79ClF2N6O14S2
Molecular Weight1257.91 g/mol
Exact Mass1256.48
IUPAC Nametert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride
SMILESCC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1C(=O)OC(C)(C)C.Cc1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C27H36FN3O7S.C27H36FN3O5.C7H7ClO2S/c1-17-7-6-8-22(11-17)39(36,37)30-9-10-31(26(35)38-27(3,4)5)24(16-30)25(34)23(29-18(2)32)14-19-12-20(28)15-21(33)13-19;1-18(32)29-23(14-20-12-21(28)15-22(33)13-20)25(34)24-17-30(16-19-8-6-5-7-9-19)10-11-31(24)26(35)36-27(2,3)4;1-6-3-2-4-7(5-6)11(8,9)10/h6-8,11-13,15,23-25,33-34H,9-10,14,16H2,1-5H3,(H,29,32);5-9,12-13,15,23-25,33-34H,10-11,14,16-17H2,1-4H3,(H,29,32);2-5H,1H3/t2*23-,24+,25-;/m00./s1
InChIKeyALIBFMMUWTXOCH-KTAMZGQKSA-N
XLogP7.54
TPSA272.96 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.91
LogP ≤ 57.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride with MolForge

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Related Compounds

tert-butyl (2S)-2-[(2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 70328360
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 70328647
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 70327655
tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
CID 68558817
tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59133785
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 159080345
tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate
CID 70336406
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 123923470
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride?
The IUPAC name of tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride (CID 157151676) is tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride is CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.CC(=O)N[C@@H](Cc1cc(O)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1C(=O)OC(C)(C)C.Cc1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride?
The InChIKey is ALIBFMMUWTXOCH-KTAMZGQKSA-N. The full InChI is InChI=1S/C27H36FN3O7S.C27H36FN3O5.C7H7ClO2S/c1-17-7-6-8-22(11-17)39(36,37)30-9-10-31(26(35)38-27(3,4)5)24(16-30)25(34)23(29-18(2)32)14-19-12-20(28)15-21(33)13-19;1-18(32)29-23(14-20-12-21(28)15-22(33)13-20)25(34)24-17-30(16-19-8-6-5-7-9-19)10-11-31(24)26(35)36-27(2,3)4;1-6-3-2-4-7(5-6)11(8,9)10/h6-8,11-13,15,23-25,33-34H,9-10,14,16H2,1-5H3,(H,29,32);5-9,12-13,15,23-25,33-34H,10-11,14,16-17H2,1-4H3,(H,29,32);2-5H,1H3/t2*23-,24+,25-;/m00./s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride?
tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride has a molecular weight of 1257.91 g/mol, XLogP of 7.54, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzylpiperazine-1-carboxylate;tert-butyl (2R)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate;3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 157151676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).