N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C22H28N4O4S — CID 25332368

IUPACN-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCCN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1
InChIInChI=1S/C22H28N4O4S/c1-2-25(19-9-4-3-5-10-19)14-7-12-24-22(28)18-8-6-11-20(16-18)31(29,30)26-15-13-23-21(27)17-26/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,23,27)(H,24,28)
InChIKeyFSGXWDMRTFNWKS-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.45
Rot. Bonds9

About N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 25332368) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID25332368
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCCN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1
InChIInChI=1S/C22H28N4O4S/c1-2-25(19-9-4-3-5-10-19)14-7-12-24-22(28)18-8-6-11-20(16-18)31(29,30)26-15-13-23-21(27)17-26/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,23,27)(H,24,28)
InChIKeyFSGXWDMRTFNWKS-UHFFFAOYSA-N
XLogP1.45
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
3-(diethylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
CID 27897925
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
CID 26178010
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8909751
N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 25332368) is N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is CCN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is FSGXWDMRTFNWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-2-25(19-9-4-3-5-10-19)14-7-12-24-22(28)18-8-6-11-20(16-18)31(29,30)26-15-13-23-21(27)17-26/h3-6,8-11,16H,2,7,12-15,17H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 444.56 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 25332368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).