2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide

C26H32Cl2N2O5S — CID 155781904

IUPAC2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide
SMILESCOc1ccc(Oc2c(Cl)cc(NC(=O)CC3CCN(S(=O)(=O)C4CC4)CC3)cc2Cl)cc1C(C)C
InChIInChI=1S/C26H32Cl2N2O5S/c1-16(2)21-15-19(4-7-24(21)34-3)35-26-22(27)13-18(14-23(26)28)29-25(31)12-17-8-10-30(11-9-17)36(32,33)20-5-6-20/h4,7,13-17,20H,5-6,8-12H2,1-3H3,(H,29,31)
InChIKeySBTKXXLTYLWKQZ-UHFFFAOYSA-N
MW555.52 g/mol
LogP6.45
Rot. Bonds9

About 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide

2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide (PubChem CID 155781904) has the molecular formula C26H32Cl2N2O5S and a molecular weight of 555.52 g/mol. Its IUPAC name is 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide
PubChem CID155781904
Molecular FormulaC26H32Cl2N2O5S
Molecular Weight555.52 g/mol
Exact Mass554.14
IUPAC Name2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide
SMILESCOc1ccc(Oc2c(Cl)cc(NC(=O)CC3CCN(S(=O)(=O)C4CC4)CC3)cc2Cl)cc1C(C)C
InChIInChI=1S/C26H32Cl2N2O5S/c1-16(2)21-15-19(4-7-24(21)34-3)35-26-22(27)13-18(14-23(26)28)29-25(31)12-17-8-10-30(11-9-17)36(32,33)20-5-6-20/h4,7,13-17,20H,5-6,8-12H2,1-3H3,(H,29,31)
InChIKeySBTKXXLTYLWKQZ-UHFFFAOYSA-N
XLogP6.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide?
The IUPAC name of 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide (CID 155781904) is 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide is COc1ccc(Oc2c(Cl)cc(NC(=O)CC3CCN(S(=O)(=O)C4CC4)CC3)cc2Cl)cc1C(C)C.
What is the InChIKey of 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide?
The InChIKey is SBTKXXLTYLWKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O5S/c1-16(2)21-15-19(4-7-24(21)34-3)35-26-22(27)13-18(14-23(26)28)29-25(31)12-17-8-10-30(11-9-17)36(32,33)20-5-6-20/h4,7,13-17,20H,5-6,8-12H2,1-3H3,(H,29,31).
What are the key properties of 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide?
2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide has a molecular weight of 555.52 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide is sourced from PubChem (CID 155781904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).