4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide

C28H32ClN5O5S2 — CID 134085076

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C28H32ClN5O5S2/c1-2-39-23-10-8-21(9-11-23)30-28(36)33-18-19-34(41(37,38)26-13-12-25(29)40-26)24(20-33)27(35)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-13,24H,2,14-20H2,1H3,(H,30,36)
InChIKeyOEPDGYHSPCKTER-UHFFFAOYSA-N
MW618.18 g/mol
LogP4.06
Rot. Bonds7

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide (PubChem CID 134085076) has the molecular formula C28H32ClN5O5S2 and a molecular weight of 618.18 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
PubChem CID134085076
Molecular FormulaC28H32ClN5O5S2
Molecular Weight618.18 g/mol
Exact Mass617.15
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C28H32ClN5O5S2/c1-2-39-23-10-8-21(9-11-23)30-28(36)33-18-19-34(41(37,38)26-13-12-25(29)40-26)24(20-33)27(35)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-13,24H,2,14-20H2,1H3,(H,30,36)
InChIKeyOEPDGYHSPCKTER-UHFFFAOYSA-N
XLogP4.06
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085078
N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide
CID 134085242
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
N-(4-ethoxyphenyl)-3-(morpholine-4-carbonyl)-4-naphthalen-1-ylsulfonylpiperazine-1-carboxamide
CID 134085239
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-3-(methylcarbamoyl)piperazine-1-carbonyl]amino]benzoate
CID 134084982
4-(4-cyanophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085066
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
4-(3,5-dichloro-4-pyridinyl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 23852476

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide (CID 134085076) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)C(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
The InChIKey is OEPDGYHSPCKTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O5S2/c1-2-39-23-10-8-21(9-11-23)30-28(36)33-18-19-34(41(37,38)26-13-12-25(29)40-26)24(20-33)27(35)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-13,24H,2,14-20H2,1H3,(H,30,36).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide has a molecular weight of 618.18 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 134085076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).