4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide

C31H34N6O5S — CID 134085078

IUPAC4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C31H34N6O5S/c1-2-42-27-12-10-25(11-13-27)33-31(39)36-20-21-37(43(40,41)28-14-8-24(22-32)9-15-28)29(23-36)30(38)35-18-16-34(17-19-35)26-6-4-3-5-7-26/h3-15,29H,2,16-21,23H2,1H3,(H,33,39)
InChIKeyOMFNNPCZQFNXBJ-UHFFFAOYSA-N
MW602.72 g/mol
LogP3.21
Rot. Bonds7

About 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide

4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide (PubChem CID 134085078) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
PubChem CID134085078
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C31H34N6O5S/c1-2-42-27-12-10-25(11-13-27)33-31(39)36-20-21-37(43(40,41)28-14-8-24(22-32)9-15-28)29(23-36)30(38)35-18-16-34(17-19-35)26-6-4-3-5-7-26/h3-15,29H,2,16-21,23H2,1H3,(H,33,39)
InChIKeyOMFNNPCZQFNXBJ-UHFFFAOYSA-N
XLogP3.21
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-cyanophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085066
4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085076
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
4-(4-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 75251376
N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide
CID 134085242
N-(4-ethoxyphenyl)-3-(morpholine-4-carbonyl)-4-naphthalen-1-ylsulfonylpiperazine-1-carboxamide
CID 134085239
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3-(4-phenylpiperazine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 134085125
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
N-(2-cyanophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113758
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide (CID 134085078) is 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
The InChIKey is OMFNNPCZQFNXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-2-42-27-12-10-25(11-13-27)33-31(39)36-20-21-37(43(40,41)28-14-8-24(22-32)9-15-28)29(23-36)30(38)35-18-16-34(17-19-35)26-6-4-3-5-7-26/h3-15,29H,2,16-21,23H2,1H3,(H,33,39).
What are the key properties of 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide has a molecular weight of 602.72 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 134085078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).