N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C34H41ClN2O2S — CID 70165681

IUPACN-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCN1CCC(c2ccccc2S(C)=O)CC1)c1ccc(Cl)cc1)C(=O)c1cccc2c1CCCC2
InChIInChI=1S/C34H41ClN2O2S/c1-36(34(38)32-12-7-9-26-8-3-4-10-30(26)32)24-28(25-14-16-29(35)17-15-25)20-23-37-21-18-27(19-22-37)31-11-5-6-13-33(31)40(2)39/h5-7,9,11-17,27-28H,3-4,8,10,18-24H2,1-2H3
InChIKeyVIZWXPCVDBPFJP-UHFFFAOYSA-N
MW577.23 g/mol
LogP7.08
Rot. Bonds9

About N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide

N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 70165681) has the molecular formula C34H41ClN2O2S and a molecular weight of 577.23 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID70165681
Molecular FormulaC34H41ClN2O2S
Molecular Weight577.23 g/mol
Exact Mass576.26
IUPAC NameN-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESCN(CC(CCN1CCC(c2ccccc2S(C)=O)CC1)c1ccc(Cl)cc1)C(=O)c1cccc2c1CCCC2
InChIInChI=1S/C34H41ClN2O2S/c1-36(34(38)32-12-7-9-26-8-3-4-10-30(26)32)24-28(25-14-16-29(35)17-15-25)20-23-37-21-18-27(19-22-37)31-11-5-6-13-33(31)40(2)39/h5-7,9,11-17,27-28H,3-4,8,10,18-24H2,1-2H3
InChIKeyVIZWXPCVDBPFJP-UHFFFAOYSA-N
XLogP7.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.23
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 70165681) is N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is CN(CC(CCN1CCC(c2ccccc2S(C)=O)CC1)c1ccc(Cl)cc1)C(=O)c1cccc2c1CCCC2.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is VIZWXPCVDBPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O2S/c1-36(34(38)32-12-7-9-26-8-3-4-10-30(26)32)24-28(25-14-16-29(35)17-15-25)20-23-37-21-18-27(19-22-37)31-11-5-6-13-33(31)40(2)39/h5-7,9,11-17,27-28H,3-4,8,10,18-24H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 577.23 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 70165681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).