3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide

C22H28N4O4S — CID 30871597

IUPAC3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(C)cc(C(=O)N2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-16-13-17(2)15-18(14-16)22(28)26-11-9-25(10-12-26)8-7-21(27)24-19-3-5-20(6-4-19)31(23,29)30/h3-6,13-15H,7-12H2,1-2H3,(H,24,27)(H2,23,29,30)
InChIKeyMVFKRSADDLAQKD-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.74
Rot. Bonds6

About 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide

3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 30871597) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID30871597
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(C)cc(C(=O)N2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-16-13-17(2)15-18(14-16)22(28)26-11-9-25(10-12-26)8-7-21(27)24-19-3-5-20(6-4-19)31(23,29)30/h3-6,13-15H,7-12H2,1-2H3,(H,24,27)(H2,23,29,30)
InChIKeyMVFKRSADDLAQKD-UHFFFAOYSA-N
XLogP1.74
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[3-oxo-3-(4-sulfamoylanilino)propyl]piperazine-1-carboxamide
CID 55648530
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-4-carboxylate
CID 24588628
3-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 24588553
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 24589356
3-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-phenylpropanamide
CID 110422011
3-(4-benzoylpiperidin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 33215032
2-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 3238983
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 55628364
N-(3,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 2901262
N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
CID 19661853
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide (CID 30871597) is 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide is Cc1cc(C)cc(C(=O)N2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is MVFKRSADDLAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16-13-17(2)15-18(14-16)22(28)26-11-9-25(10-12-26)8-7-21(27)24-19-3-5-20(6-4-19)31(23,29)30/h3-6,13-15H,7-12H2,1-2H3,(H,24,27)(H2,23,29,30).
What are the key properties of 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 444.56 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 30871597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).