4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol

C20H21NO4S2 — CID 22504437

IUPAC4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol
SMILESCSc1ccc2c(c1)cc(C1(O)CCOCC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO4S2/c1-26-16-7-8-18-15(13-16)14-19(20(22)9-11-25-12-10-20)21(18)27(23,24)17-5-3-2-4-6-17/h2-8,13-14,22H,9-12H2,1H3
InChIKeyIKYDSBKTMSOENV-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.60
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol

4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol (PubChem CID 22504437) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol
PubChem CID22504437
Molecular FormulaC20H21NO4S2
Molecular Weight403.53 g/mol
Exact Mass403.09
IUPAC Name4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol
SMILESCSc1ccc2c(c1)cc(C1(O)CCOCC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO4S2/c1-26-16-7-8-18-15(13-16)14-19(20(22)9-11-25-12-10-20)21(18)27(23,24)17-5-3-2-4-6-17/h2-8,13-14,22H,9-12H2,1H3
InChIKeyIKYDSBKTMSOENV-UHFFFAOYSA-N
XLogP3.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol (CID 22504437) is 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol is CSc1ccc2c(c1)cc(C1(O)CCOCC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol?
The InChIKey is IKYDSBKTMSOENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-26-16-7-8-18-15(13-16)14-19(20(22)9-11-25-12-10-20)21(18)27(23,24)17-5-3-2-4-6-17/h2-8,13-14,22H,9-12H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol?
4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol has a molecular weight of 403.53 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol is sourced from PubChem (CID 22504437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).