N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide

C17H26FNO5S — CID 134541210

IUPACN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCO)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C17H26FNO5S/c1-2-17(21,12-19-25(22,23)9-3-8-20)14-6-7-15(18)16(10-14)24-11-13-4-5-13/h6-7,10,13,19-21H,2-5,8-9,11-12H2,1H3/t17-/m1/s1
InChIKeyFKEISDYYFNPEAY-QGZVFWFLSA-N
MW375.46 g/mol
LogP1.51
Rot. Bonds11

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

N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide (PubChem CID 134541210) has the molecular formula C17H26FNO5S and a molecular weight of 375.46 g/mol. Its IUPAC name is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
PubChem CID134541210
Molecular FormulaC17H26FNO5S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC NameN-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)CCCO)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C17H26FNO5S/c1-2-17(21,12-19-25(22,23)9-3-8-20)14-6-7-15(18)16(10-14)24-11-13-4-5-13/h6-7,10,13,19-21H,2-5,8-9,11-12H2,1H3/t17-/m1/s1
InChIKeyFKEISDYYFNPEAY-QGZVFWFLSA-N
XLogP1.51
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352870
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
CID 134558234
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352817
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-[5-(4-hydroxybutyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
CID 70910105
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
6-amino-N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 134542398
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
3-[3-[[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1,3-dihydroxypentyl]-methylamino]propylamino]piperidine-2,6-dione
CID 139460464
2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-1-(5-propyltriazol-1-yl)butan-2-ol
CID 134374561
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-3-methoxypropane-1-sulfonamide
CID 170119509
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide (CID 134541210) is N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide is CC[C@@](O)(CNS(=O)(=O)CCCO)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide?
The InChIKey is FKEISDYYFNPEAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H26FNO5S/c1-2-17(21,12-19-25(22,23)9-3-8-20)14-6-7-15(18)16(10-14)24-11-13-4-5-13/h6-7,10,13,19-21H,2-5,8-9,11-12H2,1H3/t17-/m1/s1.
What are the key properties of N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide?
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide has a molecular weight of 375.46 g/mol, XLogP of 1.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 134541210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).