1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide

C19H23FN4O6S2 — CID 142614125

IUPAC1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide
SMILESCc1cccc(OC[C@@H](O)CNCCNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2F)c1C#N
InChIInChI=1S/C19H23FN4O6S2/c1-13-3-2-4-18(16(13)10-21)30-12-14(25)11-23-7-8-24-32(28,29)19-6-5-15(9-17(19)20)31(22,26)27/h2-6,9,14,23-25H,7-8,11-12H2,1H3,(H2,22,26,27)/t14-/m0/s1
InChIKeySTBVERWIJSAHHY-AWEZNQCLSA-N
MW486.55 g/mol
LogP-0.04
Rot. Bonds11

About 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide

1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide (PubChem CID 142614125) has the molecular formula C19H23FN4O6S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide
PubChem CID142614125
Molecular FormulaC19H23FN4O6S2
Molecular Weight486.55 g/mol
Exact Mass486.10
IUPAC Name1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide
SMILESCc1cccc(OC[C@@H](O)CNCCNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2F)c1C#N
InChIInChI=1S/C19H23FN4O6S2/c1-13-3-2-4-18(16(13)10-21)30-12-14(25)11-23-7-8-24-32(28,29)19-6-5-15(9-17(19)20)31(22,26)27/h2-6,9,14,23-25H,7-8,11-12H2,1H3,(H2,22,26,27)/t14-/m0/s1
InChIKeySTBVERWIJSAHHY-AWEZNQCLSA-N
XLogP-0.04
TPSA171.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide with MolForge

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Related Compounds

4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614301
4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 142614395
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
3-chloro-2-N-[2-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]ethyl]thiophene-2,5-disulfonamide
CID 142614179
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614107
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
N-(2-cyano-3-methylphenyl)-2,4-difluorobenzenesulfonamide
CID 103920662
1-(2-fluoro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 107657511

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide (CID 142614125) is 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide is Cc1cccc(OC[C@@H](O)CNCCNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2F)c1C#N.
What is the InChIKey of 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide?
The InChIKey is STBVERWIJSAHHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN4O6S2/c1-13-3-2-4-18(16(13)10-21)30-12-14(25)11-23-7-8-24-32(28,29)19-6-5-15(9-17(19)20)31(22,26)27/h2-6,9,14,23-25H,7-8,11-12H2,1H3,(H2,22,26,27)/t14-/m0/s1.
What are the key properties of 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide?
1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide has a molecular weight of 486.55 g/mol, XLogP of -0.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[[(2S)-3-(2-cyano-3-methylphenoxy)-2-hydroxypropyl]amino]ethyl]-2-fluorobenzene-1,4-disulfonamide is sourced from PubChem (CID 142614125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).