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

C31H41NO3S — CID 11049446

IUPACN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C31H41NO3S/c1-21(2)27-18-28(22(3)4)31(29(19-27)23(5)6)36(34,35)32(20-25-14-10-8-11-15-25)24(7)30(33)26-16-12-9-13-17-26/h8-19,21-24,30,33H,20H2,1-7H3/t24-,30-/m0/s1
InChIKeyUMYFCWFQRSAGGM-NGQVCNFZSA-N
MW507.74 g/mol
LogP7.37
Rot. Bonds10

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

N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 11049446) has the molecular formula C31H41NO3S and a molecular weight of 507.74 g/mol. Its IUPAC name is N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID11049446
Molecular FormulaC31H41NO3S
Molecular Weight507.74 g/mol
Exact Mass507.28
IUPAC NameN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C31H41NO3S/c1-21(2)27-18-28(22(3)4)31(29(19-27)23(5)6)36(34,35)32(20-25-14-10-8-11-15-25)24(7)30(33)26-16-12-9-13-17-26/h8-19,21-24,30,33H,20H2,1-7H3/t24-,30-/m0/s1
InChIKeyUMYFCWFQRSAGGM-NGQVCNFZSA-N
XLogP7.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 57.37
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-trimethylbenzenesulfonamide
CID 11166154
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
CID 10907097
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
[(1R,2S)-2-[methyl-[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]-1-phenylpropyl] propanoate
CID 10896238
S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 25179975
benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
CID 91593273
S-[(1S,2R)-2-[benzyl(methylsulfonyl)amino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101410931
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
CID 83084025
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
CID 101126541

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 11049446) is N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is UMYFCWFQRSAGGM-NGQVCNFZSA-N. The full InChI is InChI=1S/C31H41NO3S/c1-21(2)27-18-28(22(3)4)31(29(19-27)23(5)6)36(34,35)32(20-25-14-10-8-11-15-25)24(7)30(33)26-16-12-9-13-17-26/h8-19,21-24,30,33H,20H2,1-7H3/t24-,30-/m0/s1.
What are the key properties of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 507.74 g/mol, XLogP of 7.37, 10 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-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 11049446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).