[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

C21H31ClN2O5S — CID 3513683

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C21H31ClN2O5S/c1-21(2,3)15-8-6-14(7-9-15)20(26)29-13-19(25)23-18-12-16(10-11-17(18)22)30(27,28)24(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H,23,25)
InChIKeyYMUXRMSOWNJNIR-UHFFFAOYSA-N
MW459.01 g/mol
LogP3.92
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 3513683) has the molecular formula C21H31ClN2O5S and a molecular weight of 459.01 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID3513683
Molecular FormulaC21H31ClN2O5S
Molecular Weight459.01 g/mol
Exact Mass458.16
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C21H31ClN2O5S/c1-21(2,3)15-8-6-14(7-9-15)20(26)29-13-19(25)23-18-12-16(10-11-17(18)22)30(27,28)24(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H,23,25)
InChIKeyYMUXRMSOWNJNIR-UHFFFAOYSA-N
XLogP3.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 3985158
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 98261368
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742574
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 23822377
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2353626
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 4611431
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778150
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778148
tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 8904455
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 5097926
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 3513683) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is YMUXRMSOWNJNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O5S/c1-21(2,3)15-8-6-14(7-9-15)20(26)29-13-19(25)23-18-12-16(10-11-17(18)22)30(27,28)24(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H,23,25).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 459.01 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 3513683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).