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

C22H26N4O2S — CID 25206595

IUPAC2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](Cn2cc(C#N)c3ccccc32)C(C)C)c(N)c1
InChIInChI=1S/C22H26N4O2S/c1-14(2)20(13-26-12-17(11-23)18-7-5-6-8-21(18)26)25-29(27,28)22-16(4)9-15(3)10-19(22)24/h5-10,12,14,20,25H,13,24H2,1-4H3/t20-/m1/s1
InChIKeySXNZNEYLEYRKGI-HXUWFJFHSA-N
MW410.54 g/mol
LogP3.72
Rot. Bonds6

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

2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide (PubChem CID 25206595) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
PubChem CID25206595
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](Cn2cc(C#N)c3ccccc32)C(C)C)c(N)c1
InChIInChI=1S/C22H26N4O2S/c1-14(2)20(13-26-12-17(11-23)18-7-5-6-8-21(18)26)25-29(27,28)22-16(4)9-15(3)10-19(22)24/h5-10,12,14,20,25H,13,24H2,1-4H3/t20-/m1/s1
InChIKeySXNZNEYLEYRKGI-HXUWFJFHSA-N
XLogP3.72
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide (CID 25206595) is 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@H](Cn2cc(C#N)c3ccccc32)C(C)C)c(N)c1.
What is the InChIKey of 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
The InChIKey is SXNZNEYLEYRKGI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14(2)20(13-26-12-17(11-23)18-7-5-6-8-21(18)26)25-29(27,28)22-16(4)9-15(3)10-19(22)24/h5-10,12,14,20,25H,13,24H2,1-4H3/t20-/m1/s1.
What are the key properties of 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide?
2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 25206595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).