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

C40H54BNO4S — CID 11828448

IUPACN-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESC/C=C(/OB(C1CCCCC1)C1CCCCC1)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C40H54BNO4S/c1-6-38(46-41(36-23-15-9-16-24-36)37-25-17-10-18-26-37)45-39(35-21-13-8-14-22-35)33(5)42(29-34-19-11-7-12-20-34)47(43,44)40-31(3)27-30(2)28-32(40)4/h6-8,11-14,19-22,27-28,33,36-37,39H,9-10,15-18,23-26,29H2,1-5H3/b38-6+/t33-,39-/m1/s1
InChIKeyTYMRNOZQBTVMSU-BPQVRHQVSA-N
MW655.75 g/mol
LogP10.49
Rot. Bonds13

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

N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 11828448) has the molecular formula C40H54BNO4S and a molecular weight of 655.75 g/mol. Its IUPAC name is N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID11828448
Molecular FormulaC40H54BNO4S
Molecular Weight655.75 g/mol
Exact Mass655.39
IUPAC NameN-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESC/C=C(/OB(C1CCCCC1)C1CCCCC1)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C40H54BNO4S/c1-6-38(46-41(36-23-15-9-16-24-36)37-25-17-10-18-26-37)45-39(35-21-13-8-14-22-35)33(5)42(29-34-19-11-7-12-20-34)47(43,44)40-31(3)27-30(2)28-32(40)4/h6-8,11-14,19-22,27-28,33,36-37,39H,9-10,15-18,23-26,29H2,1-5H3/b38-6+/t33-,39-/m1/s1
InChIKeyTYMRNOZQBTVMSU-BPQVRHQVSA-N
XLogP10.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462
S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 25179975
(2S)-N-cyclohexyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646030
(2R)-N-cyclopentyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646029
[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
CID 101126541
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
CID 10907097
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43872151
dicyclohexyl-[(E)-1-phenoxyprop-1-enoxy]borane
CID 10471604
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
CID 134904503

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 11828448) is N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is C/C=C(/OB(C1CCCCC1)C1CCCCC1)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is TYMRNOZQBTVMSU-BPQVRHQVSA-N. The full InChI is InChI=1S/C40H54BNO4S/c1-6-38(46-41(36-23-15-9-16-24-36)37-25-17-10-18-26-37)45-39(35-21-13-8-14-22-35)33(5)42(29-34-19-11-7-12-20-34)47(43,44)40-31(3)27-30(2)28-32(40)4/h6-8,11-14,19-22,27-28,33,36-37,39H,9-10,15-18,23-26,29H2,1-5H3/b38-6+/t33-,39-/m1/s1.
What are the key properties of N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 655.75 g/mol, XLogP of 10.49, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11828448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).