N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide

C36H34N2O4S — CID 70082847

IUPACN-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(C(Cc2ccncc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1OC1Cc2ccccc2C1
InChIInChI=1S/C36H34N2O4S/c1-41-35-16-13-31(24-36(35)42-33-22-29-9-5-6-10-30(29)23-33)34(21-26-17-19-37-20-18-26)28-11-14-32(15-12-28)38-43(39,40)25-27-7-3-2-4-8-27/h2-20,24,33-34,38H,21-23,25H2,1H3
InChIKeyQDJGFCDMZGINBV-UHFFFAOYSA-N
MW590.75 g/mol
LogP6.95
Rot. Bonds11

About N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide

N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 70082847) has the molecular formula C36H34N2O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide
PubChem CID70082847
Molecular FormulaC36H34N2O4S
Molecular Weight590.75 g/mol
Exact Mass590.22
IUPAC NameN-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(C(Cc2ccncc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1OC1Cc2ccccc2C1
InChIInChI=1S/C36H34N2O4S/c1-41-35-16-13-31(24-36(35)42-33-22-29-9-5-6-10-30(29)23-33)34(21-26-17-19-37-20-18-26)28-11-14-32(15-12-28)38-43(39,40)25-27-7-3-2-4-8-27/h2-20,24,33-34,38H,21-23,25H2,1H3
InChIKeyQDJGFCDMZGINBV-UHFFFAOYSA-N
XLogP6.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide
CID 21360946
N-(benzenesulfonyl)-4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]benzamide
CID 19707450
1-[4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-(2-methylphenyl)sulfonylurea
CID 56989314
4-[(2R)-2-(4-methoxy-3-phenoxyphenyl)-2-phenylethyl]pyridine
CID 20662659
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(methoxymethyl)phenyl]ethyl]pyridine
CID 54365893
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-2-oxoethanesulfonamide
CID 140672553
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]ethanol
CID 70066578
1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea
CID 73086463
N-(4-methoxy-3-methylphenyl)-1-phenylmethanesulfonamide
CID 110776446
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4-pyridin-4-ylbutanoic acid
CID 67654163
N-(3-chloro-4-methoxyphenyl)-1-phenylmethanesulfonamide
CID 6468600
1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 59094641

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide (CID 70082847) is N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide is COc1ccc(C(Cc2ccncc2)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1OC1Cc2ccccc2C1.
What is the InChIKey of N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is QDJGFCDMZGINBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O4S/c1-41-35-16-13-31(24-36(35)42-33-22-29-9-5-6-10-30(29)23-33)34(21-26-17-19-37-20-18-26)28-11-14-32(15-12-28)38-43(39,40)25-27-7-3-2-4-8-27/h2-20,24,33-34,38H,21-23,25H2,1H3.
What are the key properties of N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide?
N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 590.75 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 70082847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).