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

C21H22ClFN4O5S — CID 55661892

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2Cl)CCN1
InChIInChI=1S/C21H22ClFN4O5S/c22-16-12-15(2-4-18(16)26-6-5-24-20(28)13-26)25-21(29)14-1-3-17(23)19(11-14)33(30,31)27-7-9-32-10-8-27/h1-4,11-12H,5-10,13H2,(H,24,28)(H,25,29)
InChIKeyGJCUXKDGPSKTND-UHFFFAOYSA-N
MW496.95 g/mol
LogP1.69
Rot. Bonds5

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

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 55661892) has the molecular formula C21H22ClFN4O5S and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
PubChem CID55661892
Molecular FormulaC21H22ClFN4O5S
Molecular Weight496.95 g/mol
Exact Mass496.10
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2Cl)CCN1
InChIInChI=1S/C21H22ClFN4O5S/c22-16-12-15(2-4-18(16)26-6-5-24-20(28)13-26)25-21(29)14-1-3-17(23)19(11-14)33(30,31)27-7-9-32-10-8-27/h1-4,11-12H,5-10,13H2,(H,24,28)(H,25,29)
InChIKeyGJCUXKDGPSKTND-UHFFFAOYSA-N
XLogP1.69
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-5-morpholin-4-ylsulfonylfuran-2-carboxamide
CID 46485397
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
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]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
4-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 18158878
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide (CID 55661892) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is O=C1CN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is GJCUXKDGPSKTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O5S/c22-16-12-15(2-4-18(16)26-6-5-24-20(28)13-26)25-21(29)14-1-3-17(23)19(11-14)33(30,31)27-7-9-32-10-8-27/h1-4,11-12H,5-10,13H2,(H,24,28)(H,25,29).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 496.95 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 55661892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).