4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide

C20H23N5O3S — CID 75449632

IUPAC4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(C(=O)Nc2ccc(-n3ncc4ccccc43)cc2)CC1
InChIInChI=1S/C20H23N5O3S/c1-2-29(27,28)24-13-11-23(12-14-24)20(26)22-17-7-9-18(10-8-17)25-19-6-4-3-5-16(19)15-21-25/h3-10,15H,2,11-14H2,1H3,(H,22,26)
InChIKeyKKTXSXXXXIMBLF-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.52
Rot. Bonds4

About 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide

4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 75449632) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide
PubChem CID75449632
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(C(=O)Nc2ccc(-n3ncc4ccccc43)cc2)CC1
InChIInChI=1S/C20H23N5O3S/c1-2-29(27,28)24-13-11-23(12-14-24)20(26)22-17-7-9-18(10-8-17)25-19-6-4-3-5-16(19)15-21-25/h3-10,15H,2,11-14H2,1H3,(H,22,26)
InChIKeyKKTXSXXXXIMBLF-UHFFFAOYSA-N
XLogP2.52
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide (CID 75449632) is 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide is CCS(=O)(=O)N1CCN(C(=O)Nc2ccc(-n3ncc4ccccc43)cc2)CC1.
What is the InChIKey of 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is KKTXSXXXXIMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-29(27,28)24-13-11-23(12-14-24)20(26)22-17-7-9-18(10-8-17)25-19-6-4-3-5-16(19)15-21-25/h3-10,15H,2,11-14H2,1H3,(H,22,26).
What are the key properties of 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide?
4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(4-indazol-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 75449632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).