N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide

C19H31F2NO4S — CID 146352984

IUPACN-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCC(C)C)c1cccc(OCC(F)F)c1
InChIInChI=1S/C19H31F2NO4S/c1-4-19(23,14-22-27(24,25)11-6-5-8-15(2)3)16-9-7-10-17(12-16)26-13-18(20)21/h7,9-10,12,15,18,22-23H,4-6,8,11,13-14H2,1-3H3/t19-/m1/s1
InChIKeyIYGJHQJEVAEZOH-LJQANCHMSA-N
MW407.52 g/mol
LogP3.67
Rot. Bonds13

About N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide

N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide (PubChem CID 146352984) has the molecular formula C19H31F2NO4S and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide
PubChem CID146352984
Molecular FormulaC19H31F2NO4S
Molecular Weight407.52 g/mol
Exact Mass407.19
IUPAC NameN-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCC(C)C)c1cccc(OCC(F)F)c1
InChIInChI=1S/C19H31F2NO4S/c1-4-19(23,14-22-27(24,25)11-6-5-8-15(2)3)16-9-7-10-17(12-16)26-13-18(20)21/h7,9-10,12,15,18,22-23H,4-6,8,11,13-14H2,1-3H3/t19-/m1/s1
InChIKeyIYGJHQJEVAEZOH-LJQANCHMSA-N
XLogP3.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide (CID 146352984) is N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide is CC[C@@](O)(CNS(=O)(=O)CCCCC(C)C)c1cccc(OCC(F)F)c1.
What is the InChIKey of N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide?
The InChIKey is IYGJHQJEVAEZOH-LJQANCHMSA-N. The full InChI is InChI=1S/C19H31F2NO4S/c1-4-19(23,14-22-27(24,25)11-6-5-8-15(2)3)16-9-7-10-17(12-16)26-13-18(20)21/h7,9-10,12,15,18,22-23H,4-6,8,11,13-14H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide?
N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide has a molecular weight of 407.52 g/mol, XLogP of 3.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide is sourced from PubChem (CID 146352984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).