[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

C19H20Cl2N2O5S — CID 55936254

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O5S/c1-13(22-29(26,27)15-6-4-3-5-7-15)19(25)28-12-18(24)23(2)11-14-8-9-16(20)17(21)10-14/h3-10,13,22H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyDQYVCXINSMXDRX-ZDUSSCGKSA-N
MW459.35 g/mol
LogP2.86
Rot. Bonds8

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55936254) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55936254
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O5S/c1-13(22-29(26,27)15-6-4-3-5-7-15)19(25)28-12-18(24)23(2)11-14-8-9-16(20)17(21)10-14/h3-10,13,22H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyDQYVCXINSMXDRX-ZDUSSCGKSA-N
XLogP2.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 16565738
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 35419885
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927975
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323826
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 16565689
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 34089285
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-methylsulfonylphenoxy)acetamide
CID 55403495
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326562
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397064
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (CID 55936254) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is DQYVCXINSMXDRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-13(22-29(26,27)15-6-4-3-5-7-15)19(25)28-12-18(24)23(2)11-14-8-9-16(20)17(21)10-14/h3-10,13,22H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 459.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55936254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).