N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide

C16H27NO3S — CID 109379684

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide
SMILESCC(C)C(O)C(C)(C)CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C16H27NO3S/c1-13(2)15(18)16(3,4)12-17-21(19,20)11-10-14-8-6-5-7-9-14/h5-9,13,15,17-18H,10-12H2,1-4H3
InChIKeyCDYFVYJOHVEZFS-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.19
Rot. Bonds8

About N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide (PubChem CID 109379684) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide
PubChem CID109379684
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide
SMILESCC(C)C(O)C(C)(C)CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C16H27NO3S/c1-13(2)15(18)16(3,4)12-17-21(19,20)11-10-14-8-6-5-7-9-14/h5-9,13,15,17-18H,10-12H2,1-4H3
InChIKeyCDYFVYJOHVEZFS-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
CID 113295116
N-(2-hydroxypropyl)-2-phenylethanesulfonamide
CID 43502342
N-(2-hydroxy-4,4-dimethylpentyl)-2-phenylethanesulfonamide
CID 103697673
N-(2-hydroxy-2-phenylpropyl)-3-phenylpropane-1-sulfonamide
CID 110664059
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-phenylethanesulfonamide
CID 103697669
2-hydroxy-3-(2-phenylethylsulfonylamino)propanoic acid
CID 66167720
N-[2-(aminomethyl)-2-ethylbutyl]-2-phenylethanesulfonamide
CID 106251290
N-[2-(2-fluorophenyl)-2-methoxypropyl]-2-phenylethanesulfonamide
CID 90599231
N-(2-amino-4,4-dimethylpentyl)-2-phenylethanesulfonamide
CID 107158980
N-[(2S)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-2-phenylethanesulfonamide
CID 99872680
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide (CID 109379684) is N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide is CC(C)C(O)C(C)(C)CNS(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide?
The InChIKey is CDYFVYJOHVEZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-13(2)15(18)16(3,4)12-17-21(19,20)11-10-14-8-6-5-7-9-14/h5-9,13,15,17-18H,10-12H2,1-4H3.
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide has a molecular weight of 313.46 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide is sourced from PubChem (CID 109379684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).