N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide

C23H31N3O5S — CID 3236043

IUPACN-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C23H31N3O5S/c1-17(2)18-5-7-22(8-6-18)32(28,29)26-11-9-25(10-12-26)16-23(27)24-19-13-20(30-3)15-21(14-19)31-4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,24,27)
InChIKeyOHYRLFAOBJZEMC-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.77
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide

N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 3236043) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID3236043
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCOc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1
InChIInChI=1S/C23H31N3O5S/c1-17(2)18-5-7-22(8-6-18)32(28,29)26-11-9-25(10-12-26)16-23(27)24-19-13-20(30-3)15-21(14-19)31-4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,24,27)
InChIKeyOHYRLFAOBJZEMC-UHFFFAOYSA-N
XLogP2.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 3236043) is N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide is COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is OHYRLFAOBJZEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-17(2)18-5-7-22(8-6-18)32(28,29)26-11-9-25(10-12-26)16-23(27)24-19-13-20(30-3)15-21(14-19)31-4/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,24,27).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 461.58 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 3236043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).