[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate

C21H25ClN2O6S — CID 4658529

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-4-5-12-29-17-9-6-15(7-10-17)21(26)30-14-20(25)23-16-8-11-18(22)19(13-16)31(27,28)24(2)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyRMLKBVQDEBVRTR-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.56
Rot. Bonds10

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate (PubChem CID 4658529) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
PubChem CID4658529
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H25ClN2O6S/c1-4-5-12-29-17-9-6-15(7-10-17)21(26)30-14-20(25)23-16-8-11-18(22)19(13-16)31(27,28)24(2)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25)
InChIKeyRMLKBVQDEBVRTR-UHFFFAOYSA-N
XLogP3.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42965162
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3456071
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 46611276
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4288795

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate (CID 4658529) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is RMLKBVQDEBVRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-4-5-12-29-17-9-6-15(7-10-17)21(26)30-14-20(25)23-16-8-11-18(22)19(13-16)31(27,28)24(2)3/h6-11,13H,4-5,12,14H2,1-3H3,(H,23,25).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 468.96 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate is sourced from PubChem (CID 4658529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).