ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate

C18H28N3O6S+ — CID 9081700

IUPACethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC
InChIInChI=1S/C18H27N3O6S/c1-4-27-18(23)8-7-17(22)19-15-13-14(5-6-16(15)26-3)28(24,25)21-11-9-20(2)10-12-21/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)/p+1
InChIKeyCPHKLVAIWPFTCL-UHFFFAOYSA-O
MW414.50 g/mol
LogP-0.50
Rot. Bonds8

About ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate

ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate (PubChem CID 9081700) has the molecular formula C18H28N3O6S+ and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
PubChem CID9081700
Molecular FormulaC18H28N3O6S+
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Nameethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC
InChIInChI=1S/C18H27N3O6S/c1-4-27-18(23)8-7-17(22)19-15-13-14(5-6-16(15)26-3)28(24,25)21-11-9-20(2)10-12-21/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)/p+1
InChIKeyCPHKLVAIWPFTCL-UHFFFAOYSA-O
XLogP-0.50
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 9081620
N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
CID 9081697
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
CID 8561853
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
N-(2-methoxy-5-methylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 4965003
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate (CID 9081700) is ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC.
What is the InChIKey of ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate?
The InChIKey is CPHKLVAIWPFTCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O6S/c1-4-27-18(23)8-7-17(22)19-15-13-14(5-6-16(15)26-3)28(24,25)21-11-9-20(2)10-12-21/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate?
ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate has a molecular weight of 414.50 g/mol, XLogP of -0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate is sourced from PubChem (CID 9081700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).