N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide

C22H25N5O3S — CID 55989405

IUPACN-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
SMILESC=CCN(C(=O)CN1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-2-11-27(18-7-4-3-5-8-18)21(28)17-25-12-14-26(15-13-25)31(29,30)20-16-24-22-19(20)9-6-10-23-22/h2-10,16H,1,11-15,17H2,(H,23,24)
InChIKeyXIYQVKUTVNCJDO-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.09
Rot. Bonds7

About N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide

N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide (PubChem CID 55989405) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
PubChem CID55989405
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
SMILESC=CCN(C(=O)CN1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-2-11-27(18-7-4-3-5-8-18)21(28)17-25-12-14-26(15-13-25)31(29,30)20-16-24-22-19(20)9-6-10-23-22/h2-10,16H,1,11-15,17H2,(H,23,24)
InChIKeyXIYQVKUTVNCJDO-UHFFFAOYSA-N
XLogP2.09
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-phenyl-N-prop-2-enylacetamide
CID 26628495
3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068784
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55988231
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide
CID 55988617
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea
CID 55981095
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021506
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
N-(4-cyanophenyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55988355

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide (CID 55989405) is N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide is C=CCN(C(=O)CN1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1)c1ccccc1.
What is the InChIKey of N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
The InChIKey is XIYQVKUTVNCJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-11-27(18-7-4-3-5-8-18)21(28)17-25-12-14-26(15-13-25)31(29,30)20-16-24-22-19(20)9-6-10-23-22/h2-10,16H,1,11-15,17H2,(H,23,24).
What are the key properties of N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide?
N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-prop-2-enyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55989405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).