N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide

C37H46N2O5S — CID 25222454

IUPACN-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CCOc2ccc(CCNS(=O)(=O)c3ccc(O)cc3)cc2)ccc1O)C(C)C
InChIInChI=1S/C37H46N2O5S/c1-27(2)39(28(3)4)24-21-35(31-8-6-5-7-9-31)36-26-30(12-19-37(36)41)22-25-44-33-15-10-29(11-16-33)20-23-38-45(42,43)34-17-13-32(40)14-18-34/h5-19,26-28,35,38,40-41H,20-25H2,1-4H3/t35-/m1/s1
InChIKeySCJMOPQQVNEIKS-PGUFJCEWSA-N
MW630.85 g/mol
LogP6.88
Rot. Bonds16

About N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide

N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide (PubChem CID 25222454) has the molecular formula C37H46N2O5S and a molecular weight of 630.85 g/mol. Its IUPAC name is N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide
PubChem CID25222454
Molecular FormulaC37H46N2O5S
Molecular Weight630.85 g/mol
Exact Mass630.31
IUPAC NameN-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CCOc2ccc(CCNS(=O)(=O)c3ccc(O)cc3)cc2)ccc1O)C(C)C
InChIInChI=1S/C37H46N2O5S/c1-27(2)39(28(3)4)24-21-35(31-8-6-5-7-9-31)36-26-30(12-19-37(36)41)22-25-44-33-15-10-29(11-16-33)20-23-38-45(42,43)34-17-13-32(40)14-18-34/h5-19,26-28,35,38,40-41H,20-25H2,1-4H3/t35-/m1/s1
InChIKeySCJMOPQQVNEIKS-PGUFJCEWSA-N
XLogP6.88
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.85
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
CID 18357394
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-[2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethyl]phenol
CID 24876408
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
3-chloro-N-[2-[4-[2-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-3-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzamide
CID 91615699
3-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propanenitrile
CID 18357318
N-[(1S)-1-phenylethyl]-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 1314125
N-(3,3-diphenylpropyl)-4-ethoxybenzenesulfonamide
CID 7938232
4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 118107967
N-[2-(3,4-dihydroxyphenyl)ethyl]benzenesulfonamide
CID 90129375
lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 159737398
4-(2-phenylethoxy)-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4956301

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide?
The IUPAC name of N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide (CID 25222454) is N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide is CC(C)N(CC[C@H](c1ccccc1)c1cc(CCOc2ccc(CCNS(=O)(=O)c3ccc(O)cc3)cc2)ccc1O)C(C)C.
What is the InChIKey of N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide?
The InChIKey is SCJMOPQQVNEIKS-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H46N2O5S/c1-27(2)39(28(3)4)24-21-35(31-8-6-5-7-9-31)36-26-30(12-19-37(36)41)22-25-44-33-15-10-29(11-16-33)20-23-38-45(42,43)34-17-13-32(40)14-18-34/h5-19,26-28,35,38,40-41H,20-25H2,1-4H3/t35-/m1/s1.
What are the key properties of N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide?
N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide has a molecular weight of 630.85 g/mol, XLogP of 6.88, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethoxy]phenyl]ethyl]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 25222454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).