4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide

C24H23FN2O4S — CID 54767504

IUPAC4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(-n2cc(C[C@H](O)CO)c3ccccc32)cc1
InChIInChI=1S/C24H23FN2O4S/c1-26(19-8-6-18(25)7-9-19)32(30,31)22-12-10-20(11-13-22)27-15-17(14-21(29)16-28)23-4-2-3-5-24(23)27/h2-13,15,21,28-29H,14,16H2,1H3/t21-/m0/s1
InChIKeyDHBOIWFVURJQJH-NRFANRHFSA-N
MW454.52 g/mol
LogP3.49
Rot. Bonds7

About 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide

4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide (PubChem CID 54767504) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
PubChem CID54767504
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
SMILESCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(-n2cc(C[C@H](O)CO)c3ccccc32)cc1
InChIInChI=1S/C24H23FN2O4S/c1-26(19-8-6-18(25)7-9-19)32(30,31)22-12-10-20(11-13-22)27-15-17(14-21(29)16-28)23-4-2-3-5-24(23)27/h2-13,15,21,28-29H,14,16H2,1H3/t21-/m0/s1
InChIKeyDHBOIWFVURJQJH-NRFANRHFSA-N
XLogP3.49
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-tosyl-1H-indol-3-yl)methanol
CID 839263
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 2937173
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 2938841
(2R)-2-[[(1R)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]amino]-2-phenylethanol
CID 44423546
4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide
CID 54767505
[1-(phenylsulfonyl)-1H-indol-2-yl](2-pyridinyl)methanol
CID 11842262
(R)-2-(o-fluorophenylsulfonylamino)-1-(1-methyl-3-indolyl)-1-ethanol
CID 97414078
[1-(Benzenesulfonyl)indol-2-yl]-pyridin-4-ylmethanol
CID 398272
2,2-Difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 166441518
2-[1-(Benzenesulfonyl)indol-3-yl]ethanol
CID 11449471
N-(3-carbazol-9-yl-2-hydroxypropyl)-4-fluoro-N-methylbenzenesulfonamide
CID 5065173
2-(N,N-dibenzylamino)-1-(1-benzenesulfonyl-5,7-difluoro-1H-indol-3-yl)-propan-1-ol
CID 22014816

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide (CID 54767504) is 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide is CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(-n2cc(C[C@H](O)CO)c3ccccc32)cc1.
What is the InChIKey of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide?
The InChIKey is DHBOIWFVURJQJH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-26(19-8-6-18(25)7-9-19)32(30,31)22-12-10-20(11-13-22)27-15-17(14-21(29)16-28)23-4-2-3-5-24(23)27/h2-13,15,21,28-29H,14,16H2,1H3/t21-/m0/s1.
What are the key properties of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide?
4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide has a molecular weight of 454.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54767504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).