N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C25H29NO3S — CID 11166154

IUPACN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H29NO3S/c1-18-15-19(2)25(20(3)16-18)30(28,29)26(17-22-11-7-5-8-12-22)21(4)24(27)23-13-9-6-10-14-23/h5-16,21,24,27H,17H2,1-4H3/t21-,24-/m0/s1
InChIKeyZPERKXJNXPLVAC-URXFXBBRSA-N
MW423.58 g/mol
LogP4.92
Rot. Bonds7

About N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11166154) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11166154
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC NameN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C)c1
InChIInChI=1S/C25H29NO3S/c1-18-15-19(2)25(20(3)16-18)30(28,29)26(17-22-11-7-5-8-12-22)21(4)24(27)23-13-9-6-10-14-23/h5-16,21,24,27H,17H2,1-4H3/t21-,24-/m0/s1
InChIKeyZPERKXJNXPLVAC-URXFXBBRSA-N
XLogP4.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
CID 10907097
S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 25179975
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609
N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11828448
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
N-benzyl-2,4,6-trimethyl-N-(1-phenylethyl)aniline
CID 142157502
2-[(2-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 23645778
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-ethylacetamide
CID 29431037

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 11166154) is N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C)c1.
What is the InChIKey of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is ZPERKXJNXPLVAC-URXFXBBRSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-18-15-19(2)25(20(3)16-18)30(28,29)26(17-22-11-7-5-8-12-22)21(4)24(27)23-13-9-6-10-14-23/h5-16,21,24,27H,17H2,1-4H3/t21-,24-/m0/s1.
What are the key properties of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11166154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).