N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C29H38N2O2S — CID 90254730

IUPACN-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](c2ccccc2)C(N)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C29H38N2O2S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)34(32,33)31-28(23-15-11-8-12-16-23)27(30)22-13-9-7-10-14-22/h7-21,27-28,31H,30H2,1-6H3/t27?,28-/m0/s1
InChIKeyFWSBAKFIRHTBCY-CPRJBALCSA-N
MW478.70 g/mol
LogP6.78
Rot. Bonds9

About N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 90254730) has the molecular formula C29H38N2O2S and a molecular weight of 478.70 g/mol. Its IUPAC name is N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID90254730
Molecular FormulaC29H38N2O2S
Molecular Weight478.70 g/mol
Exact Mass478.27
IUPAC NameN-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](c2ccccc2)C(N)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C29H38N2O2S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)34(32,33)31-28(23-15-11-8-12-16-23)27(30)22-13-9-7-10-14-22/h7-21,27-28,31H,30H2,1-6H3/t27?,28-/m0/s1
InChIKeyFWSBAKFIRHTBCY-CPRJBALCSA-N
XLogP6.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87738223
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87738604
1-N,3-N-bis[(1R,2R)-2-amino-1,2-diphenylethyl]benzene-1,3-disulfonamide
CID 122371745
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;1,2,3,4,5-pentamethylbenzene;ruthenium
CID 87738721
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
4-amino-N-[(1S,2S)-2-amino-1,2-diphenylethyl]benzenesulfonamide
CID 89035973
N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4294652
N-[(1R,2R)-2-amino-1,2-diphenylethyl]naphthalene-2-sulfonamide;benzene;ruthenium
CID 87738093
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738343
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738686

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 90254730) is N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](c2ccccc2)C(N)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is FWSBAKFIRHTBCY-CPRJBALCSA-N. The full InChI is InChI=1S/C29H38N2O2S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)34(32,33)31-28(23-15-11-8-12-16-23)27(30)22-13-9-7-10-14-22/h7-21,27-28,31H,30H2,1-6H3/t27?,28-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 478.70 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90254730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).