[4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate

C18H21NO5S2 — CID 5133952

IUPAC[4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H21NO5S2/c1-3-6-16(20)19(26(22,23)18-8-5-13-25-18)14-9-11-15(12-10-14)24-17(21)7-4-2/h5,8-13H,3-4,6-7H2,1-2H3
InChIKeyVDNJSLLKVQPKKG-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.98
Rot. Bonds8

About [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate

[4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate (PubChem CID 5133952) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate
PubChem CID5133952
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name[4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H21NO5S2/c1-3-6-16(20)19(26(22,23)18-8-5-13-25-18)14-9-11-15(12-10-14)24-17(21)7-4-2/h5,8-13H,3-4,6-7H2,1-2H3
InChIKeyVDNJSLLKVQPKKG-UHFFFAOYSA-N
XLogP3.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(Acetylamino)phenyl 2-thiophenecarboxylate
CID 128894
N-(4-ethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810603
3-(5-bromothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)propanamide
CID 15988713
N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]thiophene-2-sulfonamide
CID 2355897
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
CID 2372951
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(phenylsulfonyl)butanamide
CID 3236614
N~1~-(4-methoxyphenyl)-N~2~-methyl-N~2~-(thien-2-ylsulfonyl)glycinamide
CID 3241065
2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(thien-2-ylsulfonyl)propanamide
CID 3241610
N~1~-(4-ethoxyphenyl)-N~2~-methyl-N~2~-(thien-2-ylsulfonyl)glycinamide
CID 3243492
N-(2-ethoxyphenyl)-3-thiophen-2-ylsulfonylpropanamide
CID 3340619
[2-(4-Ethoxyanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 4118926
N-(4-Ethoxyphenyl)-3-(thiophene-2-sulfonamido)propanamide
CID 9551484

Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate?
The IUPAC name of [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate (CID 5133952) is [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate.
What is the SMILES notation for [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate?
The canonical SMILES for [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate?
The InChIKey is VDNJSLLKVQPKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-3-6-16(20)19(26(22,23)18-8-5-13-25-18)14-9-11-15(12-10-14)24-17(21)7-4-2/h5,8-13H,3-4,6-7H2,1-2H3.
What are the key properties of [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate?
[4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate has a molecular weight of 395.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl(thiophen-2-ylsulfonyl)amino]phenyl] butanoate is sourced from PubChem (CID 5133952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).