N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide

C35H40N2O4S — CID 66823107

IUPACN-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc([C@@H](O)CN(Cc2ccccc2)C2(C)Cc3ccccc3C2)ccc1OCc1ccccc1
InChIInChI=1S/C35H40N2O4S/c1-3-20-42(39,40)36-32-21-29(18-19-34(32)41-26-28-14-8-5-9-15-28)33(38)25-37(24-27-12-6-4-7-13-27)35(2)22-30-16-10-11-17-31(30)23-35/h4-19,21,33,36,38H,3,20,22-26H2,1-2H3/t33-/m0/s1
InChIKeyCRBXCSYSBJOBHY-XIFFEERXSA-N
MW584.78 g/mol
LogP6.51
Rot. Bonds13

About N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide

N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide (PubChem CID 66823107) has the molecular formula C35H40N2O4S and a molecular weight of 584.78 g/mol. Its IUPAC name is N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide
PubChem CID66823107
Molecular FormulaC35H40N2O4S
Molecular Weight584.78 g/mol
Exact Mass584.27
IUPAC NameN-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc([C@@H](O)CN(Cc2ccccc2)C2(C)Cc3ccccc3C2)ccc1OCc1ccccc1
InChIInChI=1S/C35H40N2O4S/c1-3-20-42(39,40)36-32-21-29(18-19-34(32)41-26-28-14-8-5-9-15-28)33(38)25-37(24-27-12-6-4-7-13-27)35(2)22-30-16-10-11-17-31(30)23-35/h4-19,21,33,36,38H,3,20,22-26H2,1-2H3/t33-/m0/s1
InChIKeyCRBXCSYSBJOBHY-XIFFEERXSA-N
XLogP6.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide
CID 151933478
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
benzyl N-[4-[4-[4-[bis[(2S)-2-hydroxy-2-[3-(2-phenylethylsulfonylamino)-4-phenylmethoxyphenyl]ethyl]amino]butyl]phenyl]butyl]carbamate
CID 87181808
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
N-[5-(2-amino-1-hydroxyethyl)-2-phenylmethoxyphenyl]formamide
CID 126500170
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
N-[4-[2-[benzyl-[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193479
1-(3-chloro-4-phenylmethoxyphenyl)butan-1-ol
CID 83952820
2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-[3-(dimethylamino)-4-phenylmethoxyphenyl]ethanol
CID 22499243
N-[5-[(1R)-2-[N-benzyl-4-(4-morpholin-4-ylsulfonylanilino)anilino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;N-[5-[(1R)-2-bromo-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide;methane
CID 161485408
[4-[2-[benzyl-[2-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-1-(4-propan-2-yloxycarbonyloxyphenyl)ethyl]phenyl] propan-2-yl carbonate
CID 70143475
2-(dimethylsulfamoylamino)-4-(2-iodo-1-triethylsilyloxyethyl)-1-phenylmethoxybenzene
CID 18615149

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide (CID 66823107) is N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc([C@@H](O)CN(Cc2ccccc2)C2(C)Cc3ccccc3C2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide?
The InChIKey is CRBXCSYSBJOBHY-XIFFEERXSA-N. The full InChI is InChI=1S/C35H40N2O4S/c1-3-20-42(39,40)36-32-21-29(18-19-34(32)41-26-28-14-8-5-9-15-28)33(38)25-37(24-27-12-6-4-7-13-27)35(2)22-30-16-10-11-17-31(30)23-35/h4-19,21,33,36,38H,3,20,22-26H2,1-2H3/t33-/m0/s1.
What are the key properties of N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide?
N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide has a molecular weight of 584.78 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 66823107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).