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

C17H19FN2O4S — CID 10109470

IUPAC(2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
SMILESCOc1ccc(S[C@H](C[C@H](N)CO)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(19)10-21)11-3-2-4-12(18)7-11/h2-7,9,13,17,21H,8,10,19H2,1H3/t13-,17+/m0/s1
InChIKeyKDJUOQYMKSOFLS-SUMWQHHRSA-N
MW366.41 g/mol
LogP3.29
Rot. Bonds8

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

(2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol (PubChem CID 10109470) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
PubChem CID10109470
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name(2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
SMILESCOc1ccc(S[C@H](C[C@H](N)CO)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(19)10-21)11-3-2-4-12(18)7-11/h2-7,9,13,17,21H,8,10,19H2,1H3/t13-,17+/m0/s1
InChIKeyKDJUOQYMKSOFLS-SUMWQHHRSA-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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Related Compounds

2-[1-(4-Methoxyphenyl)-2-nitro-butyl]sulfanylaniline
CID 11256033
4-[4-[(3-Fluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol
CID 60204781
4-[4-(2,5-Difluoro-benzyloxy)-2-nitro-phenylsulfanyl]-phenol
CID 66808519
1-(3-Fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
CID 69696917
(4R)-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol
CID 69696923
(2R,4R)-1-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-2-ol
CID 91338625
N-[2-(4-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31066255
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31075171
N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31079199
N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 51330836
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 55512162
5-Fluoro-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81150990

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol?
The IUPAC name of (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol (CID 10109470) is (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol.
What is the SMILES notation for (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol?
The canonical SMILES for (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol is COc1ccc(S[C@H](C[C@H](N)CO)c2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol?
The InChIKey is KDJUOQYMKSOFLS-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-24-14-5-6-16(15(9-14)20(22)23)25-17(8-13(19)10-21)11-3-2-4-12(18)7-11/h2-7,9,13,17,21H,8,10,19H2,1H3/t13-,17+/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol?
(2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-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 (2S,4R)-2-amino-4-(3-fluorophenyl)-4-(4-methoxy-2-nitrophenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 10109470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).