4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide

C20H24FN3O4S — CID 142614395

IUPAC4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(C#N)c(OC[C@@H](O)CNCCCc2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C20H24FN3O4S/c1-14-4-5-16(11-22)20(9-14)28-13-17(25)12-24-8-2-3-15-6-7-18(10-19(15)21)29(23,26)27/h4-7,9-10,17,24-25H,2-3,8,12-13H2,1H3,(H2,23,26,27)/t17-/m0/s1
InChIKeyNRHBBGCRNSAFAU-KRWDZBQOSA-N
MW421.49 g/mol
LogP1.62
Rot. Bonds10

About 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide

4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide (PubChem CID 142614395) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
PubChem CID142614395
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(C#N)c(OC[C@@H](O)CNCCCc2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C20H24FN3O4S/c1-14-4-5-16(11-22)20(9-14)28-13-17(25)12-24-8-2-3-15-6-7-18(10-19(15)21)29(23,26)27/h4-7,9-10,17,24-25H,2-3,8,12-13H2,1H3,(H2,23,26,27)/t17-/m0/s1
InChIKeyNRHBBGCRNSAFAU-KRWDZBQOSA-N
XLogP1.62
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 142614193
3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide
CID 142614179
4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614107
1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide
CID 142614125
4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614301
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
1-(2,5-dimethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745298
1-(2,5-dimethylphenoxy)-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 63967113
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
1-(2,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60632864
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide (CID 142614395) is 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide is Cc1ccc(C#N)c(OC[C@@H](O)CNCCCc2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide?
The InChIKey is NRHBBGCRNSAFAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-14-4-5-16(11-22)20(9-14)28-13-17(25)12-24-8-2-3-15-6-7-18(10-19(15)21)29(23,26)27/h4-7,9-10,17,24-25H,2-3,8,12-13H2,1H3,(H2,23,26,27)/t17-/m0/s1.
What are the key properties of 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide?
4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 142614395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).