N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

C21H25ClN4O4S — CID 55710749

IUPACN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN4O4S/c1-14(2)25(3)31(29,30)17-7-4-15(5-8-17)21(28)24-16-6-9-19(18(22)12-16)26-11-10-23-20(27)13-26/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDNFRNLWUDKGFRY-UHFFFAOYSA-N
MW464.98 g/mol
LogP2.56
Rot. Bonds6

About N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 55710749) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
PubChem CID55710749
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC NameN-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN4O4S/c1-14(2)25(3)31(29,30)17-7-4-15(5-8-17)21(28)24-16-6-9-19(18(22)12-16)26-11-10-23-20(27)13-26/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDNFRNLWUDKGFRY-UHFFFAOYSA-N
XLogP2.56
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 52.56
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
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55661892
4-[(E)-3-[3-chloro-4-(3-oxopiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55710568
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
3,4-dichloro-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]benzamide
CID 8759609
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?
The IUPAC name of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 55710749) is N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?
The canonical SMILES for N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?
The InChIKey is DNFRNLWUDKGFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-14(2)25(3)31(29,30)17-7-4-15(5-8-17)21(28)24-16-6-9-19(18(22)12-16)26-11-10-23-20(27)13-26/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 464.98 g/mol, XLogP of 2.56, 6 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-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 55710749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).