bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate

C26H32Cl2N4O8S — CID 118377688

IUPACbis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate
SMILESO=C1COCCN1c1ccc(NC[C@H](CCl)OS(=O)(=O)O[C@@H](CCl)CNc2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C26H32Cl2N4O8S/c27-13-23(15-29-19-1-5-21(6-2-19)31-9-11-37-17-25(31)33)39-41(35,36)40-24(14-28)16-30-20-3-7-22(8-4-20)32-10-12-38-18-26(32)34/h1-8,23-24,29-30H,9-18H2/t23-,24-/m0/s1
InChIKeyDTZYGHVKBURRAH-ZEQRLZLVSA-N
MW631.54 g/mol
LogP2.43
Rot. Bonds14

About bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate

bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate (PubChem CID 118377688) has the molecular formula C26H32Cl2N4O8S and a molecular weight of 631.54 g/mol. Its IUPAC name is bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate.

Molecular Properties

Compound Namebis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate
PubChem CID118377688
Molecular FormulaC26H32Cl2N4O8S
Molecular Weight631.54 g/mol
Exact Mass630.13
IUPAC Namebis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate
SMILESO=C1COCCN1c1ccc(NC[C@H](CCl)OS(=O)(=O)O[C@@H](CCl)CNc2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C26H32Cl2N4O8S/c27-13-23(15-29-19-1-5-21(6-2-19)31-9-11-37-17-25(31)33)39-41(35,36)40-24(14-28)16-30-20-3-7-22(8-4-20)32-10-12-38-18-26(32)34/h1-8,23-24,29-30H,9-18H2/t23-,24-/m0/s1
InChIKeyDTZYGHVKBURRAH-ZEQRLZLVSA-N
XLogP2.43
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
4-[4-[(3-amino-2-hydroxypropyl)amino]phenyl]morpholin-3-one;hydrochloride
CID 70873276
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
4-[4-[(2-hydroxy-3-phenylmethoxypropyl)amino]phenyl]morpholin-3-one
CID 123840212
4-[4-(3-hydroxypropylamino)phenyl]morpholin-3-one
CID 163448135
4-[4-[[(2R)-aziridin-2-yl]methylamino]phenyl]morpholin-3-one
CID 59515495
4-[4-(propan-2-ylamino)phenyl]morpholin-3-one
CID 70327069
5-chloro-3-[2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90258799
5-chloro-N-[3-hydroxy-4-[4-(3-oxomorpholin-4-yl)anilino]butyl]thiophene-2-carboxamide
CID 123589878
4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one
CID 123546223
2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
CID 161499223
5-chloro-N-[(2S)-3-chloro-2-[hydroxy-[4-(3-oxomorpholin-4-yl)anilino]methoxy]propyl]thiophene-2-carboxamide
CID 118067168

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate?
The IUPAC name of bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate (CID 118377688) is bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate.
What is the SMILES notation for bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate?
The canonical SMILES for bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate is O=C1COCCN1c1ccc(NC[C@H](CCl)OS(=O)(=O)O[C@@H](CCl)CNc2ccc(N3CCOCC3=O)cc2)cc1.
What is the InChIKey of bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate?
The InChIKey is DTZYGHVKBURRAH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H32Cl2N4O8S/c27-13-23(15-29-19-1-5-21(6-2-19)31-9-11-37-17-25(31)33)39-41(35,36)40-24(14-28)16-30-20-3-7-22(8-4-20)32-10-12-38-18-26(32)34/h1-8,23-24,29-30H,9-18H2/t23-,24-/m0/s1.
What are the key properties of bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate?
bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate has a molecular weight of 631.54 g/mol, XLogP of 2.43, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate is sourced from PubChem (CID 118377688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).