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

C22H25ClN4O4S — CID 55661860

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc2Cl)CCN1
InChIInChI=1S/C22H25ClN4O4S/c23-19-14-17(7-8-20(19)26-12-9-24-21(28)15-26)25-22(29)16-5-4-6-18(13-16)32(30,31)27-10-2-1-3-11-27/h4-8,13-14H,1-3,9-12,15H2,(H,24,28)(H,25,29)
InChIKeyVHWCLZKZKVHCGF-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.70
Rot. Bonds5

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

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 55661860) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID55661860
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C1CN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc2Cl)CCN1
InChIInChI=1S/C22H25ClN4O4S/c23-19-14-17(7-8-20(19)26-12-9-24-21(28)15-26)25-22(29)16-5-4-6-18(13-16)32(30,31)27-10-2-1-3-11-27/h4-8,13-14H,1-3,9-12,15H2,(H,24,28)(H,25,29)
InChIKeyVHWCLZKZKVHCGF-UHFFFAOYSA-N
XLogP2.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.70
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]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30785907
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46467787
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55661892
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55710749
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide (CID 55661860) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide is O=C1CN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc2Cl)CCN1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is VHWCLZKZKVHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c23-19-14-17(7-8-20(19)26-12-9-24-21(28)15-26)25-22(29)16-5-4-6-18(13-16)32(30,31)27-10-2-1-3-11-27/h4-8,13-14H,1-3,9-12,15H2,(H,24,28)(H,25,29).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 476.99 g/mol, XLogP of 2.70, 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]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55661860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).