N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide

C27H34N2O2S — CID 71311049

IUPACN-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2c(C)cc(C)cc2C)[C@@H](N)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C27H34N2O2S/c1-16-8-10-23(11-9-16)32(30,31)29-27(25-21(6)14-18(3)15-22(25)7)26(28)24-19(4)12-17(2)13-20(24)5/h8-15,26-27,29H,28H2,1-7H3/t26-,27-/m0/s1
InChIKeyXAXZXGHDWDUHFH-SVBPBHIXSA-N
MW450.65 g/mol
LogP5.57
Rot. Bonds6

About N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide

N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 71311049) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID71311049
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC NameN-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](c2c(C)cc(C)cc2C)[C@@H](N)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C27H34N2O2S/c1-16-8-10-23(11-9-16)32(30,31)29-27(25-21(6)14-18(3)15-22(25)7)26(28)24-19(4)12-17(2)13-20(24)5/h8-15,26-27,29H,28H2,1-7H3/t26-,27-/m0/s1
InChIKeyXAXZXGHDWDUHFH-SVBPBHIXSA-N
XLogP5.57
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide (CID 71311049) is N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](c2c(C)cc(C)cc2C)[C@@H](N)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is XAXZXGHDWDUHFH-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-16-8-10-23(11-9-16)32(30,31)29-27(25-21(6)14-18(3)15-22(25)7)26(28)24-19(4)12-17(2)13-20(24)5/h8-15,26-27,29H,28H2,1-7H3/t26-,27-/m0/s1.
What are the key properties of N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 450.65 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71311049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).