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

C35H40N2O4S — CID 151933478

IUPACN-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccccc1OCc1cccc([C@@H](O)CN(Cc2ccccc2)C2(C)Cc3ccccc3C2)c1
InChIInChI=1S/C35H40N2O4S/c1-3-20-42(39,40)36-32-18-9-10-19-34(32)41-26-28-14-11-17-29(21-28)33(38)25-37(24-27-12-5-4-6-13-27)35(2)22-30-15-7-8-16-31(30)23-35/h4-19,21,33,36,38H,3,20,22-26H2,1-2H3/t33-/m0/s1
InChIKeySZHGRCZKWVSDEZ-XIFFEERXSA-N
MW584.78 g/mol
LogP6.51
Rot. Bonds13

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

N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide (PubChem CID 151933478) has the molecular formula C35H40N2O4S and a molecular weight of 584.78 g/mol. Its IUPAC name is N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide
PubChem CID151933478
Molecular FormulaC35H40N2O4S
Molecular Weight584.78 g/mol
Exact Mass584.27
IUPAC NameN-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccccc1OCc1cccc([C@@H](O)CN(Cc2ccccc2)C2(C)Cc3ccccc3C2)c1
InChIInChI=1S/C35H40N2O4S/c1-3-20-42(39,40)36-32-18-9-10-19-34(32)41-26-28-14-11-17-29(21-28)33(38)25-37(24-27-12-5-4-6-13-27)35(2)22-30-15-7-8-16-31(30)23-35/h4-19,21,33,36,38H,3,20,22-26H2,1-2H3/t33-/m0/s1
InChIKeySZHGRCZKWVSDEZ-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide (CID 151933478) is N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccccc1OCc1cccc([C@@H](O)CN(Cc2ccccc2)C2(C)Cc3ccccc3C2)c1.
What is the InChIKey of N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide?
The InChIKey is SZHGRCZKWVSDEZ-XIFFEERXSA-N. The full InChI is InChI=1S/C35H40N2O4S/c1-3-20-42(39,40)36-32-18-9-10-19-34(32)41-26-28-14-11-17-29(21-28)33(38)25-37(24-27-12-5-4-6-13-27)35(2)22-30-15-7-8-16-31(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-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide?
N-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]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-[2-[[3-[(1R)-2-[benzyl-(2-methyl-1,3-dihydroinden-2-yl)amino]-1-hydroxyethyl]phenyl]methoxy]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 151933478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).