N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide

C38H40N4O5S — CID 46193479

IUPACN-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
SMILESCS(=O)(=O)Nc1cc(C(O)CN(CCc2ccc(NC(=O)Cc3ccccn3)cc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H40N4O5S/c1-48(45,46)41-35-24-32(17-20-37(35)47-28-31-12-6-3-7-13-31)36(43)27-42(26-30-10-4-2-5-11-30)23-21-29-15-18-33(19-16-29)40-38(44)25-34-14-8-9-22-39-34/h2-20,22,24,36,41,43H,21,23,25-28H2,1H3,(H,40,44)
InChIKeyNBOHBTDQBZOUCE-UHFFFAOYSA-N
MW664.83 g/mol
LogP5.99
Rot. Bonds16

About N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide

N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide (PubChem CID 46193479) has the molecular formula C38H40N4O5S and a molecular weight of 664.83 g/mol. Its IUPAC name is N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
PubChem CID46193479
Molecular FormulaC38H40N4O5S
Molecular Weight664.83 g/mol
Exact Mass664.27
IUPAC NameN-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
SMILESCS(=O)(=O)Nc1cc(C(O)CN(CCc2ccc(NC(=O)Cc3ccccn3)cc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H40N4O5S/c1-48(45,46)41-35-24-32(17-20-37(35)47-28-31-12-6-3-7-13-31)36(43)27-42(26-30-10-4-2-5-11-30)23-21-29-15-18-33(19-16-29)40-38(44)25-34-14-8-9-22-39-34/h2-20,22,24,36,41,43H,21,23,25-28H2,1H3,(H,40,44)
InChIKeyNBOHBTDQBZOUCE-UHFFFAOYSA-N
XLogP5.99
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[[2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]-benzylamino]ethyl]-2-pyridinyl]-N-phenylacetamide
CID 139775613
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
N-[4-[2-[[2-(3-acetamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193587
N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
N-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46193701
benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate
CID 87181808
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
CID 160900654
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46192969
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192415
5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide (CID 46193479) is N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide is CS(=O)(=O)Nc1cc(C(O)CN(CCc2ccc(NC(=O)Cc3ccccn3)cc2)Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide?
The InChIKey is NBOHBTDQBZOUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O5S/c1-48(45,46)41-35-24-32(17-20-37(35)47-28-31-12-6-3-7-13-31)36(43)27-42(26-30-10-4-2-5-11-30)23-21-29-15-18-33(19-16-29)40-38(44)25-34-14-8-9-22-39-34/h2-20,22,24,36,41,43H,21,23,25-28H2,1H3,(H,40,44).
What are the key properties of N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide?
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide has a molecular weight of 664.83 g/mol, XLogP of 5.99, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 46193479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).