(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate

C21H24N2O4S — CID 40558801

IUPAC(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate
SMILESCc1cc(C)c(S(=O)(=O)n2cc([C@H](C)[C@@H]([NH3+])C(=O)[O-])c3ccccc32)c(C)c1
InChIInChI=1S/C21H24N2O4S/c1-12-9-13(2)20(14(3)10-12)28(26,27)23-11-17(15(4)19(22)21(24)25)16-7-5-6-8-18(16)23/h5-11,15,19H,22H2,1-4H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyQOZDNUGOXUHAFC-HNAYVOBHSA-N
MW400.50 g/mol
LogP1.27
Rot. Bonds5

About (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate

(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate (PubChem CID 40558801) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate.

Molecular Properties

Compound Name(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate
PubChem CID40558801
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate
SMILESCc1cc(C)c(S(=O)(=O)n2cc([C@H](C)[C@@H]([NH3+])C(=O)[O-])c3ccccc32)c(C)c1
InChIInChI=1S/C21H24N2O4S/c1-12-9-13(2)20(14(3)10-12)28(26,27)23-11-17(15(4)19(22)21(24)25)16-7-5-6-8-18(16)23/h5-11,15,19H,22H2,1-4H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyQOZDNUGOXUHAFC-HNAYVOBHSA-N
XLogP1.27
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate?
The IUPAC name of (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate (CID 40558801) is (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate.
What is the SMILES notation for (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate?
The canonical SMILES for (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate is Cc1cc(C)c(S(=O)(=O)n2cc([C@H](C)[C@@H]([NH3+])C(=O)[O-])c3ccccc32)c(C)c1.
What is the InChIKey of (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate?
The InChIKey is QOZDNUGOXUHAFC-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-12-9-13(2)20(14(3)10-12)28(26,27)23-11-17(15(4)19(22)21(24)25)16-7-5-6-8-18(16)23/h5-11,15,19H,22H2,1-4H3,(H,24,25)/t15-,19+/m0/s1.
What are the key properties of (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate?
(2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate has a molecular weight of 400.50 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-azaniumyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]butanoate is sourced from PubChem (CID 40558801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).