[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C21H26N2O5S — CID 7839568

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-16(3)17-7-9-18(10-8-17)23-20(24)14-28-21(25)13-22-29(26,27)19-11-5-15(2)6-12-19/h5-12,16,22H,4,13-14H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyNERVINLQKPDHMD-INIZCTEOSA-N
MW418.52 g/mol
LogP2.97
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7839568) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID7839568
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-16(3)17-7-9-18(10-8-17)23-20(24)14-28-21(25)13-22-29(26,27)19-11-5-15(2)6-12-19/h5-12,16,22H,4,13-14H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyNERVINLQKPDHMD-INIZCTEOSA-N
XLogP2.97
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925331
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8924831
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596410
[2-(4-methylanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657494
N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 55573376
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
ethyl 2-[[4-(1-aminoethyl)phenyl]sulfonylamino]acetate
CID 54921028
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 7839568) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is CC[C@H](C)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is NERVINLQKPDHMD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-16(3)17-7-9-18(10-8-17)23-20(24)14-28-21(25)13-22-29(26,27)19-11-5-15(2)6-12-19/h5-12,16,22H,4,13-14H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7839568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).