4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide

C26H30ClN5O5S — CID 24880676

IUPAC4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(C)=O)CCN1c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C26H30ClN5O5S/c1-4-18-15-26(18,25(35)30-38(36,37)23-8-6-5-7-21(23)28-3)29-24(34)22-16-31(17(2)33)13-14-32(22)20-11-9-19(27)10-12-20/h4-12,18,22,28H,1,13-16H2,2-3H3,(H,29,34)(H,30,35)/t18-,22?,26-/m1/s1
InChIKeyXHYHGSHPQXOZRR-UVWOLYCHSA-N
MW560.08 g/mol
LogP1.98
Rot. Bonds8

About 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide

4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide (PubChem CID 24880676) has the molecular formula C26H30ClN5O5S and a molecular weight of 560.08 g/mol. Its IUPAC name is 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide
PubChem CID24880676
Molecular FormulaC26H30ClN5O5S
Molecular Weight560.08 g/mol
Exact Mass559.17
IUPAC Name4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(C)=O)CCN1c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C26H30ClN5O5S/c1-4-18-15-26(18,25(35)30-38(36,37)23-8-6-5-7-21(23)28-3)29-24(34)22-16-31(17(2)33)13-14-32(22)20-11-9-19(27)10-12-20/h4-12,18,22,28H,1,13-16H2,2-3H3,(H,29,34)(H,30,35)/t18-,22?,26-/m1/s1
InChIKeyXHYHGSHPQXOZRR-UVWOLYCHSA-N
XLogP1.98
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.08
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide (CID 24880676) is 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(C)=O)CCN1c1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1ccccc1NC.
What is the InChIKey of 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide?
The InChIKey is XHYHGSHPQXOZRR-UVWOLYCHSA-N. The full InChI is InChI=1S/C26H30ClN5O5S/c1-4-18-15-26(18,25(35)30-38(36,37)23-8-6-5-7-21(23)28-3)29-24(34)22-16-31(17(2)33)13-14-32(22)20-11-9-19(27)10-12-20/h4-12,18,22,28H,1,13-16H2,2-3H3,(H,29,34)(H,30,35)/t18-,22?,26-/m1/s1.
What are the key properties of 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide?
4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide has a molecular weight of 560.08 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide is sourced from PubChem (CID 24880676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).