(3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C28H32Cl2N2O5S — CID 142601814

IUPAC(3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCCC1Cc2ccc(C3=CCN(C(=O)CS(C)(=O)=O)CC3)cc2C1N(C)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H32Cl2N2O5S/c1-4-19-13-22-6-5-21(20-7-9-32(10-8-20)26(33)17-38(3,35)36)14-25(22)27(19)31(2)28(34)37-16-18-11-23(29)15-24(30)12-18/h5-7,11-12,14-15,19,27H,4,8-10,13,16-17H2,1-3H3
InChIKeyGVRFRBIMTQWKKV-UHFFFAOYSA-N
MW579.55 g/mol
LogP5.55
Rot. Bonds7

About (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

(3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 142601814) has the molecular formula C28H32Cl2N2O5S and a molecular weight of 579.55 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID142601814
Molecular FormulaC28H32Cl2N2O5S
Molecular Weight579.55 g/mol
Exact Mass578.14
IUPAC Name(3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCCC1Cc2ccc(C3=CCN(C(=O)CS(C)(=O)=O)CC3)cc2C1N(C)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H32Cl2N2O5S/c1-4-19-13-22-6-5-21(20-7-9-32(10-8-20)26(33)17-38(3,35)36)14-25(22)27(19)31(2)28(34)37-16-18-11-23(29)15-24(30)12-18/h5-7,11-12,14-15,19,27H,4,8-10,13,16-17H2,1-3H3
InChIKeyGVRFRBIMTQWKKV-UHFFFAOYSA-N
XLogP5.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 142601814) is (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CCC1Cc2ccc(C3=CCN(C(=O)CS(C)(=O)=O)CC3)cc2C1N(C)C(=O)OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is GVRFRBIMTQWKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O5S/c1-4-19-13-22-6-5-21(20-7-9-32(10-8-20)26(33)17-38(3,35)36)14-25(22)27(19)31(2)28(34)37-16-18-11-23(29)15-24(30)12-18/h5-7,11-12,14-15,19,27H,4,8-10,13,16-17H2,1-3H3.
What are the key properties of (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
(3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 579.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl N-[2-ethyl-6-[1-(2-methylsulfonylacetyl)-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 142601814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).