(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol

C17H19FN2O4S — CID 91338625

IUPAC(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol
SMILESCOc1ccc(S[C@H](C[C@@H](O)CN)c2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN2O4S/c1-24-14-5-6-16(15(9-14)20(22)23)25-17(8-13(21)10-19)11-3-2-4-12(18)7-11/h2-7,9,13,17,21H,8,10,19H2,1H3/t13-,17-/m1/s1
InChIKeyMIHRTQLLFRMVSW-CXAGYDPISA-N
MW366.41 g/mol
LogP3.29
Rot. Bonds8

About (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol

(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol (PubChem CID 91338625) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol
PubChem CID91338625
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol
SMILESCOc1ccc(S[C@H](C[C@@H](O)CN)c2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN2O4S/c1-24-14-5-6-16(15(9-14)20(22)23)25-17(8-13(21)10-19)11-3-2-4-12(18)7-11/h2-7,9,13,17,21H,8,10,19H2,1H3/t13-,17-/m1/s1
InChIKeyMIHRTQLLFRMVSW-CXAGYDPISA-N
XLogP3.29
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol?
The IUPAC name of (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol (CID 91338625) is (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol.
What is the SMILES notation for (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol?
The canonical SMILES for (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol is COc1ccc(S[C@H](C[C@@H](O)CN)c2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol?
The InChIKey is MIHRTQLLFRMVSW-CXAGYDPISA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-24-14-5-6-16(15(9-14)20(22)23)25-17(8-13(21)10-19)11-3-2-4-12(18)7-11/h2-7,9,13,17,21H,8,10,19H2,1H3/t13-,17-/m1/s1.
What are the key properties of (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol?
(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol has a molecular weight of 366.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 91338625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).