N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide

C20H27FN2O3S — CID 32520818

IUPACN,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H27FN2O3S/c1-4-23(5-2)27(25,26)19-12-8-16(9-13-19)15(3)22-14-20(24)17-6-10-18(21)11-7-17/h6-13,15,20,22,24H,4-5,14H2,1-3H3/t15-,20-/m0/s1
InChIKeyRCGIDMYGGZJJAV-YWZLYKJASA-N
MW394.51 g/mol
LogP3.24
Rot. Bonds9

About N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide

N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide (PubChem CID 32520818) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide
PubChem CID32520818
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC NameN,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H27FN2O3S/c1-4-23(5-2)27(25,26)19-12-8-16(9-13-19)15(3)22-14-20(24)17-6-10-18(21)11-7-17/h6-13,15,20,22,24H,4-5,14H2,1-3H3/t15-,20-/m0/s1
InChIKeyRCGIDMYGGZJJAV-YWZLYKJASA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide (CID 32520818) is N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC[C@H](O)c2ccc(F)cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide?
The InChIKey is RCGIDMYGGZJJAV-YWZLYKJASA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-4-23(5-2)27(25,26)19-12-8-16(9-13-19)15(3)22-14-20(24)17-6-10-18(21)11-7-17/h6-13,15,20,22,24H,4-5,14H2,1-3H3/t15-,20-/m0/s1.
What are the key properties of N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide?
N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide has a molecular weight of 394.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1S)-1-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 32520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).