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

C23H21FN2O4S — CID 54767505

IUPAC4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1)c1ccc(-n2cc(C[C@H](O)CO)c3ccccc32)cc1
InChIInChI=1S/C23H21FN2O4S/c24-17-5-7-18(8-6-17)25-31(29,30)21-11-9-19(10-12-21)26-14-16(13-20(28)15-27)22-3-1-2-4-23(22)26/h1-12,14,20,25,27-28H,13,15H2/t20-/m0/s1
InChIKeyOCGFKSGAKUPPQD-FQEVSTJZSA-N
MW440.50 g/mol
LogP3.47
Rot. Bonds7

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

4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 54767505) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID54767505
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1)c1ccc(-n2cc(C[C@H](O)CO)c3ccccc32)cc1
InChIInChI=1S/C23H21FN2O4S/c24-17-5-7-18(8-6-17)25-31(29,30)21-11-9-19(10-12-21)26-14-16(13-20(28)15-27)22-3-1-2-4-23(22)26/h1-12,14,20,25,27-28H,13,15H2/t20-/m0/s1
InChIKeyOCGFKSGAKUPPQD-FQEVSTJZSA-N
XLogP3.47
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide (CID 54767505) is 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)cc1)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)benzenesulfonamide?
The InChIKey is OCGFKSGAKUPPQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c24-17-5-7-18(8-6-17)25-31(29,30)21-11-9-19(10-12-21)26-14-16(13-20(28)15-27)22-3-1-2-4-23(22)26/h1-12,14,20,25,27-28H,13,15H2/t20-/m0/s1.
What are the key properties of 4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide?
4-[3-[(2S)-2,3-dihydroxypropyl]indol-1-yl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 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)benzenesulfonamide is sourced from PubChem (CID 54767505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).