2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile

C32H41N3O4S — CID 141335429

IUPAC2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCN1CCN(S(=O)(=O)c2cc(CC3(C#N)C(=O)C4(C)CCC3C4(C)C)ccc2Oc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C32H41N3O4S/c1-7-34-12-14-35(15-13-34)40(37,38)27-19-24(8-9-26(27)39-25-17-22(2)16-23(3)18-25)20-32(21-33)28-10-11-31(6,29(32)36)30(28,4)5/h8-9,16-19,28H,7,10-15,20H2,1-6H3
InChIKeyWRUJDWBXQFWTKO-UHFFFAOYSA-N
MW563.76 g/mol
LogP5.50
Rot. Bonds7

About 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile

2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 141335429) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID141335429
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCN1CCN(S(=O)(=O)c2cc(CC3(C#N)C(=O)C4(C)CCC3C4(C)C)ccc2Oc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C32H41N3O4S/c1-7-34-12-14-35(15-13-34)40(37,38)27-19-24(8-9-26(27)39-25-17-22(2)16-23(3)18-25)20-32(21-33)28-10-11-31(6,29(32)36)30(28,4)5/h8-9,16-19,28H,7,10-15,20H2,1-6H3
InChIKeyWRUJDWBXQFWTKO-UHFFFAOYSA-N
XLogP5.50
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile with MolForge

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Related Compounds

4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 59549125
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
(3aR,7aR)-2-[[3-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92888507
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
N-(1-cyanopyrrolidin-3-yl)-N-[(3,5-dimethylphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 91504901
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile (CID 141335429) is 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile is CCN1CCN(S(=O)(=O)c2cc(CC3(C#N)C(=O)C4(C)CCC3C4(C)C)ccc2Oc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is WRUJDWBXQFWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-7-34-12-14-35(15-13-34)40(37,38)27-19-24(8-9-26(27)39-25-17-22(2)16-23(3)18-25)20-32(21-33)28-10-11-31(6,29(32)36)30(28,4)5/h8-9,16-19,28H,7,10-15,20H2,1-6H3.
What are the key properties of 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile?
2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 563.76 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylphenyl]methyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 141335429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).