[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C21H20N2O5S2 — CID 2620126

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-15-8-10-16(11-9-15)13-22-19(24)14-28-21(25)17-5-2-3-6-18(17)23-30(26,27)20-7-4-12-29-20/h2-12,23H,13-14H2,1H3,(H,22,24)
InChIKeyJEJPRQCAZFNDHF-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.33
Rot. Bonds8

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2620126) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2620126
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-15-8-10-16(11-9-15)13-22-19(24)14-28-21(25)17-5-2-3-6-18(17)23-30(26,27)20-7-4-12-29-20/h2-12,23H,13-14H2,1H3,(H,22,24)
InChIKeyJEJPRQCAZFNDHF-UHFFFAOYSA-N
XLogP3.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55367076
2-benzoyloxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30906041
butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
2-phenoxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16595121
[2-(4-chlorophenyl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2380169
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 24530687
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2550720

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 2620126) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is Cc1ccc(CNC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is JEJPRQCAZFNDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-15-8-10-16(11-9-15)13-22-19(24)14-28-21(25)17-5-2-3-6-18(17)23-30(26,27)20-7-4-12-29-20/h2-12,23H,13-14H2,1H3,(H,22,24).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).