2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine

C18H27FN4O4S — CID 129313585

IUPAC2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine
SMILESCNCCc1cn([C@H](CF)C(OC)c2ccc(S(=O)(=O)CCOC)cc2)nn1
InChIInChI=1S/C18H27FN4O4S/c1-20-9-8-15-13-23(22-21-15)17(12-19)18(27-3)14-4-6-16(7-5-14)28(24,25)11-10-26-2/h4-7,13,17-18,20H,8-12H2,1-3H3/t17-,18?/m1/s1
InChIKeyYBEPZLIGFULEPC-QNSVNVJESA-N
MW414.50 g/mol
LogP1.36
Rot. Bonds12

About 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine

2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine (PubChem CID 129313585) has the molecular formula C18H27FN4O4S and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine
PubChem CID129313585
Molecular FormulaC18H27FN4O4S
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine
SMILESCNCCc1cn([C@H](CF)C(OC)c2ccc(S(=O)(=O)CCOC)cc2)nn1
InChIInChI=1S/C18H27FN4O4S/c1-20-9-8-15-13-23(22-21-15)17(12-19)18(27-3)14-4-6-16(7-5-14)28(24,25)11-10-26-2/h4-7,13,17-18,20H,8-12H2,1-3H3/t17-,18?/m1/s1
InChIKeyYBEPZLIGFULEPC-QNSVNVJESA-N
XLogP1.36
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine (CID 129313585) is 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine is CNCCc1cn([C@H](CF)C(OC)c2ccc(S(=O)(=O)CCOC)cc2)nn1.
What is the InChIKey of 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine?
The InChIKey is YBEPZLIGFULEPC-QNSVNVJESA-N. The full InChI is InChI=1S/C18H27FN4O4S/c1-20-9-8-15-13-23(22-21-15)17(12-19)18(27-3)14-4-6-16(7-5-14)28(24,25)11-10-26-2/h4-7,13,17-18,20H,8-12H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine?
2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine has a molecular weight of 414.50 g/mol, XLogP of 1.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3-fluoro-1-methoxy-1-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 129313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).