propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate

C20H23NO5S — CID 7731169

IUPACpropan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-14(2)26-20(23)17-8-6-16(7-9-17)12-27(24,25)13-19(22)21-18-10-4-15(3)5-11-18/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyQLDPXSVUDQDNEU-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.11
Rot. Bonds7

About propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate

propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate (PubChem CID 7731169) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
PubChem CID7731169
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namepropan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C20H23NO5S/c1-14(2)26-20(23)17-8-6-16(7-9-17)12-27(24,25)13-19(22)21-18-10-4-15(3)5-11-18/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyQLDPXSVUDQDNEU-UHFFFAOYSA-N
XLogP3.11
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220464
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
methyl 4-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]benzoate
CID 17225120
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
propan-2-yl 4-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 718367
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
4-[[2-(4-ethylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731188
propan-2-yl 4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172386
N-(4-ethylphenyl)-2-[(4-fluorophenyl)methylsulfonyl]acetamide
CID 7731180
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-[(4-methylphenyl)methyl]acetamide
CID 39083709
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate (CID 7731169) is propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate is Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccc(C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
The InChIKey is QLDPXSVUDQDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14(2)26-20(23)17-8-6-16(7-9-17)12-27(24,25)13-19(22)21-18-10-4-15(3)5-11-18/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate?
propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 7731169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).