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

C22H25N3O2S — CID 140558367

IUPAC2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)c([C@@H](Cn2cc(C#N)c3ccccc32)C(C)C)c1
InChIInChI=1S/C22H25N3O2S/c1-14(2)20(19-10-15(3)9-16(4)22(19)28(24,26)27)13-25-12-17(11-23)18-7-5-6-8-21(18)25/h5-10,12,14,20H,13H2,1-4H3,(H2,24,26,27)/t20-/m0/s1
InChIKeySHMMYPULKKGSLG-FQEVSTJZSA-N
MW395.53 g/mol
LogP4.22
Rot. Bonds5

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

2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide (PubChem CID 140558367) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
PubChem CID140558367
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(N)(=O)=O)c([C@@H](Cn2cc(C#N)c3ccccc32)C(C)C)c1
InChIInChI=1S/C22H25N3O2S/c1-14(2)20(19-10-15(3)9-16(4)22(19)28(24,26)27)13-25-12-17(11-23)18-7-5-6-8-21(18)25/h5-10,12,14,20H,13H2,1-4H3,(H2,24,26,27)/t20-/m0/s1
InChIKeySHMMYPULKKGSLG-FQEVSTJZSA-N
XLogP4.22
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.22
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)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide (CID 140558367) is 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide is Cc1cc(C)c(S(N)(=O)=O)c([C@@H](Cn2cc(C#N)c3ccccc32)C(C)C)c1.
What is the InChIKey of 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
The InChIKey is SHMMYPULKKGSLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14(2)20(19-10-15(3)9-16(4)22(19)28(24,26)27)13-25-12-17(11-23)18-7-5-6-8-21(18)25/h5-10,12,14,20H,13H2,1-4H3,(H2,24,26,27)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide has a molecular weight of 395.53 g/mol, XLogP of 4.22, 5 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)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 140558367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).