[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C21H26N2O5S — CID 2652498

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16(3)22-20(24)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(4)18-8-6-5-7-9-18/h5-13,15-16H,14H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyAMTMTZNLRKMDRM-INIZCTEOSA-N
MW418.52 g/mol
LogP2.83
Rot. Bonds8

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2652498) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2652498
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16(3)22-20(24)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(4)18-8-6-5-7-9-18/h5-13,15-16H,14H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyAMTMTZNLRKMDRM-INIZCTEOSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377113
[2-(2,6-diethylanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 4802880
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100563895
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577548
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 42968816
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818823

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2652498) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is AMTMTZNLRKMDRM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)16(3)22-20(24)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(4)18-8-6-5-7-9-18/h5-13,15-16H,14H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2652498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).