2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide

C20H21N3O2S — CID 140558326

IUPAC2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)c([C@H](C)Cn2cc(C#N)c3ccccc32)c1
InChIInChI=1S/C20H21N3O2S/c1-13-8-14(2)20(26(22,24)25)18(9-13)15(3)11-23-12-16(10-21)17-6-4-5-7-19(17)23/h4-9,12,15H,11H2,1-3H3,(H2,22,24,25)/t15-/m1/s1
InChIKeyUUTPAXQXBJQKLD-OAHLLOKOSA-N
MW367.47 g/mol
LogP3.58
Rot. Bonds4

About 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide

2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide (PubChem CID 140558326) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide
PubChem CID140558326
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)c([C@H](C)Cn2cc(C#N)c3ccccc32)c1
InChIInChI=1S/C20H21N3O2S/c1-13-8-14(2)20(26(22,24)25)18(9-13)15(3)11-23-12-16(10-21)17-6-4-5-7-19(17)23/h4-9,12,15H,11H2,1-3H3,(H2,22,24,25)/t15-/m1/s1
InChIKeyUUTPAXQXBJQKLD-OAHLLOKOSA-N
XLogP3.58
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide (CID 140558326) is 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide is Cc1cc(C)c(S(N)(=O)=O)c([C@H](C)Cn2cc(C#N)c3ccccc32)c1.
What is the InChIKey of 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide?
The InChIKey is UUTPAXQXBJQKLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-8-14(2)20(26(22,24)25)18(9-13)15(3)11-23-12-16(10-21)17-6-4-5-7-19(17)23/h4-9,12,15H,11H2,1-3H3,(H2,22,24,25)/t15-/m1/s1.
What are the key properties of 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide?
2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide has a molecular weight of 367.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 140558326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).