N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

C43H43N3O5S2 — CID 69320190

IUPACN-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2)C(NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2cccc(C(O)(c3ccccc3)C(C)N)c2)cc1
InChIInChI=1S/C43H43N3O5S2/c1-31-22-26-39(27-23-31)52(48,49)45-41(34-14-7-4-8-15-34)42(35-16-9-5-10-17-35,46-53(50,51)40-28-24-32(2)25-29-40)37-20-13-21-38(30-37)43(47,33(3)44)36-18-11-6-12-19-36/h4-30,33,41,45-47H,44H2,1-3H3
InChIKeyHUWGIGUCMAVOBJ-UHFFFAOYSA-N
MW745.97 g/mol
LogP6.83
Rot. Bonds13

About N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (PubChem CID 69320190) has the molecular formula C43H43N3O5S2 and a molecular weight of 745.97 g/mol. Its IUPAC name is N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
PubChem CID69320190
Molecular FormulaC43H43N3O5S2
Molecular Weight745.97 g/mol
Exact Mass745.26
IUPAC NameN-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2)C(NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2cccc(C(O)(c3ccccc3)C(C)N)c2)cc1
InChIInChI=1S/C43H43N3O5S2/c1-31-22-26-39(27-23-31)52(48,49)45-41(34-14-7-4-8-15-34)42(35-16-9-5-10-17-35,46-53(50,51)40-28-24-32(2)25-29-40)37-20-13-21-38(30-37)43(47,33(3)44)36-18-11-6-12-19-36/h4-30,33,41,45-47H,44H2,1-3H3
InChIKeyHUWGIGUCMAVOBJ-UHFFFAOYSA-N
XLogP6.83
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.97
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2R)-1-amino-2-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 87252652
N-[(1S,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,3,5-trimethylbenzene
CID 161117073
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 139840642
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
N-[(1R,2S)-2-amino-1-chloro-1,2-diphenylethyl]-4-methylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87839974
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (CID 69320190) is N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccccc2)C(NS(=O)(=O)c2ccc(C)cc2)(c2ccccc2)c2cccc(C(O)(c3ccccc3)C(C)N)c2)cc1.
What is the InChIKey of N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is HUWGIGUCMAVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O5S2/c1-31-22-26-39(27-23-31)52(48,49)45-41(34-14-7-4-8-15-34)42(35-16-9-5-10-17-35,46-53(50,51)40-28-24-32(2)25-29-40)37-20-13-21-38(30-37)43(47,33(3)44)36-18-11-6-12-19-36/h4-30,33,41,45-47H,44H2,1-3H3.
What are the key properties of N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 745.97 g/mol, XLogP of 6.83, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 69320190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).