4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide

C29H33N3O5S — CID 67409945

IUPAC4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)C(C(=O)NCc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C29H33N3O5S/c1-21(2)24-11-15-27(16-12-24)38(35,36)32-18-17-31(22(3)33)20-28(32)29(34)30-19-23-9-13-26(14-10-23)37-25-7-5-4-6-8-25/h4-16,21,28H,17-20H2,1-3H3,(H,30,34)
InChIKeyXNTQXOIKHPYHSJ-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.14
Rot. Bonds8

About 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide

4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide (PubChem CID 67409945) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
PubChem CID67409945
Molecular FormulaC29H33N3O5S
Molecular Weight535.67 g/mol
Exact Mass535.21
IUPAC Name4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)C(C(=O)NCc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C29H33N3O5S/c1-21(2)24-11-15-27(16-12-24)38(35,36)32-18-17-31(22(3)33)20-28(32)29(34)30-19-23-9-13-26(14-10-23)37-25-7-5-4-6-8-25/h4-16,21,28H,17-20H2,1-3H3,(H,30,34)
InChIKeyXNTQXOIKHPYHSJ-UHFFFAOYSA-N
XLogP4.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
CID 67410673
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
3-[5-[4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylthiophen-2-yl]propanoic acid
CID 67408851

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide (CID 67409945) is 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)C(C(=O)NCc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide?
The InChIKey is XNTQXOIKHPYHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-21(2)24-11-15-27(16-12-24)38(35,36)32-18-17-31(22(3)33)20-28(32)29(34)30-19-23-9-13-26(14-10-23)37-25-7-5-4-6-8-25/h4-16,21,28H,17-20H2,1-3H3,(H,30,34).
What are the key properties of 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide?
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67409945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).