[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

C21H26N2O5S — CID 42968167

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1C
InChIInChI=1S/C21H26N2O5S/c1-5-16(4)22-20(24)13-28-21(25)19-12-18(10-9-15(19)3)29(26,27)23-17-8-6-7-14(2)11-17/h6-12,16,23H,5,13H2,1-4H3,(H,22,24)
InChIKeyYUHUZXDLBDTTHV-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.18
Rot. Bonds8

About [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 42968167) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID42968167
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCCC(C)NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1C
InChIInChI=1S/C21H26N2O5S/c1-5-16(4)22-20(24)13-28-21(25)19-12-18(10-9-15(19)3)29(26,27)23-17-8-6-7-14(2)11-17/h6-12,16,23H,5,13H2,1-4H3,(H,22,24)
InChIKeyYUHUZXDLBDTTHV-UHFFFAOYSA-N
XLogP3.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2631471
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-(butan-2-ylamino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679679
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2579895
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399101
[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25044124
N-(1-hydroxypropan-2-yl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 78856387
N-methoxy-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 30796988
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
propan-2-yl 2-[[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]amino]acetate
CID 56550990

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 42968167) is [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is CCC(C)NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1C.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is YUHUZXDLBDTTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-16(4)22-20(24)13-28-21(25)19-12-18(10-9-15(19)3)29(26,27)23-17-8-6-7-14(2)11-17/h6-12,16,23H,5,13H2,1-4H3,(H,22,24).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42968167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).