N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C21H27N3O4S2 — CID 55375848

IUPACN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(C)s3)c2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-3-23-11-13-24(14-12-23)30(27,28)18-6-4-5-17(15-18)22-21(26)10-8-19(25)20-9-7-16(2)29-20/h4-7,9,15H,3,8,10-14H2,1-2H3,(H,22,26)
InChIKeyUEOCKTVBXRWHON-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.98
Rot. Bonds8

About N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 55375848) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID55375848
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(C)s3)c2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-3-23-11-13-24(14-12-23)30(27,28)18-6-4-5-17(15-18)22-21(26)10-8-19(25)20-9-7-16(2)29-20/h4-7,9,15H,3,8,10-14H2,1-2H3,(H,22,26)
InChIKeyUEOCKTVBXRWHON-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-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55375869
4-(5-chlorothiophen-2-yl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 17427305
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-thiophen-3-ylpropanamide
CID 37052401
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 55383950
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 55910713
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43029814
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9415015
2-(3-chlorophenoxy)-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 46816110
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 46690874
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]oxolane-2-carboxamide
CID 55374541

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 55375848) is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is CCN1CCN(S(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(C)s3)c2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is UEOCKTVBXRWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-3-23-11-13-24(14-12-23)30(27,28)18-6-4-5-17(15-18)22-21(26)10-8-19(25)20-9-7-16(2)29-20/h4-7,9,15H,3,8,10-14H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-[3-(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-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 55375848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).