N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide

C18H21ClFNO3S — CID 68538984

IUPACN-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClFNO3S/c1-3-12(2)17(18(22)13-4-6-14(19)7-5-13)21-25(23,24)16-10-8-15(20)9-11-16/h4-12,17-18,21-22H,3H2,1-2H3/t12-,17-,18?/m0/s1
InChIKeySTQPZLXOCUSSIR-LWNRLHBOSA-N
MW385.89 g/mol
LogP3.91
Rot. Bonds7

About N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide

N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 68538984) has the molecular formula C18H21ClFNO3S and a molecular weight of 385.89 g/mol. Its IUPAC name is N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID68538984
Molecular FormulaC18H21ClFNO3S
Molecular Weight385.89 g/mol
Exact Mass385.09
IUPAC NameN-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClFNO3S/c1-3-12(2)17(18(22)13-4-6-14(19)7-5-13)21-25(23,24)16-10-8-15(20)9-11-16/h4-12,17-18,21-22H,3H2,1-2H3/t12-,17-,18?/m0/s1
InChIKeySTQPZLXOCUSSIR-LWNRLHBOSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (CID 68538984) is N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is STQPZLXOCUSSIR-LWNRLHBOSA-N. The full InChI is InChI=1S/C18H21ClFNO3S/c1-3-12(2)17(18(22)13-4-6-14(19)7-5-13)21-25(23,24)16-10-8-15(20)9-11-16/h4-12,17-18,21-22H,3H2,1-2H3/t12-,17-,18?/m0/s1.
What are the key properties of N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 385.89 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 68538984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).