N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H23ClN4O4S — CID 46468044

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2Cl)CCN1
InChIInChI=1S/C21H23ClN4O4S/c22-18-13-16(5-8-19(18)25-12-9-23-20(27)14-25)24-21(28)15-3-6-17(7-4-15)31(29,30)26-10-1-2-11-26/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H,24,28)
InChIKeyZNNRJPJCMDTUIQ-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.31
Rot. Bonds5

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 46468044) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID46468044
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2Cl)CCN1
InChIInChI=1S/C21H23ClN4O4S/c22-18-13-16(5-8-19(18)25-12-9-23-20(27)14-25)24-21(28)15-3-6-17(7-4-15)31(29,30)26-10-1-2-11-26/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H,24,28)
InChIKeyZNNRJPJCMDTUIQ-UHFFFAOYSA-N
XLogP2.31
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55710749
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
N-(4-chlorophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31856760
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55661892
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[4-(azepan-1-yl)phenyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55596636
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-5-morpholin-4-ylsulfonylfuran-2-carboxamide
CID 46485397
N-(2,3-dihydro-1H-inden-5-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31898842
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 46468044) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C1CN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZNNRJPJCMDTUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c22-18-13-16(5-8-19(18)25-12-9-23-20(27)14-25)24-21(28)15-3-6-17(7-4-15)31(29,30)26-10-1-2-11-26/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H,24,28).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 462.96 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46468044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).