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

C23H29Cl2N3O5S — CID 155781677

IUPACN-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCOc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
InChIInChI=1S/C23H29Cl2N3O5S/c1-15(2)18-13-17(5-6-21(18)32-3)33-23-19(24)11-16(12-20(23)25)26-22(29)14-27-7-9-28(10-8-27)34(4,30)31/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,29)
InChIKeyUCRLIXAPWLBGMA-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.43
Rot. Bonds8

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

N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide (PubChem CID 155781677) has the molecular formula C23H29Cl2N3O5S and a molecular weight of 530.47 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
PubChem CID155781677
Molecular FormulaC23H29Cl2N3O5S
Molecular Weight530.47 g/mol
Exact Mass529.12
IUPAC NameN-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCOc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
InChIInChI=1S/C23H29Cl2N3O5S/c1-15(2)18-13-17(5-6-21(18)32-3)33-23-19(24)11-16(12-20(23)25)26-22(29)14-27-7-9-28(10-8-27)34(4,30)31/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,29)
InChIKeyUCRLIXAPWLBGMA-UHFFFAOYSA-N
XLogP4.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide (CID 155781677) is N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide is COc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C.
What is the InChIKey of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is UCRLIXAPWLBGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O5S/c1-15(2)18-13-17(5-6-21(18)32-3)33-23-19(24)11-16(12-20(23)25)26-22(29)14-27-7-9-28(10-8-27)34(4,30)31/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,29).
What are the key properties of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 530.47 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 155781677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).