N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide

C22H36FNO4S — CID 146352870

IUPACN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H36FNO4S/c1-5-22(25,16-24-29(26,27)13-7-6-12-21(2,3)4)18-10-11-19(23)20(14-18)28-15-17-8-9-17/h10-11,14,17,24-25H,5-9,12-13,15-16H2,1-4H3/t22-/m1/s1
InChIKeyYXKUUNRPJONZMY-JOCHJYFZSA-N
MW429.60 g/mol
LogP4.35
Rot. Bonds12

About N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide

N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide (PubChem CID 146352870) has the molecular formula C22H36FNO4S and a molecular weight of 429.60 g/mol. Its IUPAC name is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
PubChem CID146352870
Molecular FormulaC22H36FNO4S
Molecular Weight429.60 g/mol
Exact Mass429.23
IUPAC NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H36FNO4S/c1-5-22(25,16-24-29(26,27)13-7-6-12-21(2,3)4)18-10-11-19(23)20(14-18)28-15-17-8-9-17/h10-11,14,17,24-25H,5-9,12-13,15-16H2,1-4H3/t22-/m1/s1
InChIKeyYXKUUNRPJONZMY-JOCHJYFZSA-N
XLogP4.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.35
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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Related Compounds

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352817
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
CID 134541210
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
CID 134558234
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
CID 146352826
6-amino-N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 134542398
N-[2-(3-cyclopentyloxy-4-fluorophenyl)-2-hydroxybutyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 67021874
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal
CID 143927058
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-(5-propyltriazol-1-yl)butan-2-ol
CID 134374561

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide (CID 146352870) is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide is CC[C@@](O)(CNS(=O)(=O)CCCCC(C)(C)C)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide?
The InChIKey is YXKUUNRPJONZMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H36FNO4S/c1-5-22(25,16-24-29(26,27)13-7-6-12-21(2,3)4)18-10-11-19(23)20(14-18)28-15-17-8-9-17/h10-11,14,17,24-25H,5-9,12-13,15-16H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide?
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide has a molecular weight of 429.60 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide is sourced from PubChem (CID 146352870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).