ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate

C21H25ClN2O5S — CID 42703056

IUPACethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-2-29-21(26)14-13-20(25)23-15-6-16-24(18-7-4-3-5-8-18)30(27,28)19-11-9-17(22)10-12-19/h3-5,7-12H,2,6,13-16H2,1H3,(H,23,25)
InChIKeyRKOOTKGWVRUCKE-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.38
Rot. Bonds11

About ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate

ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate (PubChem CID 42703056) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate
PubChem CID42703056
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Nameethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-2-29-21(26)14-13-20(25)23-15-6-16-24(18-7-4-3-5-8-18)30(27,28)19-11-9-17(22)10-12-19/h3-5,7-12H,2,6,13-16H2,1H3,(H,23,25)
InChIKeyRKOOTKGWVRUCKE-UHFFFAOYSA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126145191
1-[3-(N-(4-chlorophenyl)sulfonylanilino)propyl]-3-(4-ethylphenyl)urea
CID 42703058
N-[3-(N-(4-chlorophenyl)sulfonylanilino)propyl]cyclobutanecarboxamide
CID 42703053
N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 119408323
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
N-[3-(4-chlorophenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30226858
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132739954
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132686473
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate (CID 42703056) is ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate?
The InChIKey is RKOOTKGWVRUCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-2-29-21(26)14-13-20(25)23-15-6-16-24(18-7-4-3-5-8-18)30(27,28)19-11-9-17(22)10-12-19/h3-5,7-12H,2,6,13-16H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate?
ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate has a molecular weight of 452.96 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(N-(4-chlorophenyl)sulfonylanilino)propylamino]-4-oxobutanoate is sourced from PubChem (CID 42703056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).