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

C18H21ClFNO3S — CID 21078651

IUPACN-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
SMILESCCC(C)C(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
InChIKeySTQPZLXOCUSSIR-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.91
Rot. Bonds7

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

N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 21078651) has the molecular formula C18H21ClFNO3S and a molecular weight of 385.89 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID21078651
Molecular FormulaC18H21ClFNO3S
Molecular Weight385.89 g/mol
Exact Mass385.09
IUPAC NameN-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
SMILESCCC(C)C(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
InChIKeySTQPZLXOCUSSIR-UHFFFAOYSA-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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Related Compounds

5-chloro-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 53240243
3-chloro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-2-methylbenzenesulfonamide
CID 56765483
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 45479954
5-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 45479962
3-chloro-2-fluoro-N-[(1R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 46902198
3-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 53240237
4-Chloro-N-(2-hydroxy-1-methyl-2-phenyl-ethyl)-N-methyl-benzenesulfonamide
CID 3864270
3-chloro-4-fluoro-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)benzenesulfonamide
CID 56765485
N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide
CID 154719290
5-chloro-N-(2-hydroxy-3-phenylpropyl)-2-methylbenzenesulfonamide
CID 56765296
2-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 71788806
(R)-2-(o-chlorophenylsulfonylamino)-1-[p-(methylthio)phenyl]-1-ethanol
CID 97416946

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide (CID 21078651) is N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is STQPZLXOCUSSIR-UHFFFAOYSA-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.
What are the key properties of N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide?
N-[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-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 21078651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).