N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C21H27N3O4S2 — CID 55375869

IUPACN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(C)s3)cc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-3-23-12-14-24(15-13-23)30(27,28)18-7-5-17(6-8-18)22-21(26)11-9-19(25)20-10-4-16(2)29-20/h4-8,10H,3,9,11-15H2,1-2H3,(H,22,26)
InChIKeyWAWUUMSXMMZIAK-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.98
Rot. Bonds8

About N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 55375869) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID55375869
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(C)s3)cc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-3-23-12-14-24(15-13-23)30(27,28)18-7-5-17(6-8-18)22-21(26)11-9-19(25)20-10-4-16(2)29-20/h4-8,10H,3,9,11-15H2,1-2H3,(H,22,26)
InChIKeyWAWUUMSXMMZIAK-UHFFFAOYSA-N
XLogP2.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55375848
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 43026583
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-pyrazol-1-ylbutanamide
CID 49319709
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(4-fluorophenoxy)propanamide
CID 55596310
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 39724550
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 42489231
N-ethyl-4-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 62149446
N-[4-[[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55375941
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429567
N-[5-[[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55509586

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 55375869) is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is CCN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(C)s3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is WAWUUMSXMMZIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-3-23-12-14-24(15-13-23)30(27,28)18-7-5-17(6-8-18)22-21(26)11-9-19(25)20-10-4-16(2)29-20/h4-8,10H,3,9,11-15H2,1-2H3,(H,22,26).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 449.60 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 55375869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).