2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid

C17H16Cl2N2O6S — CID 174485832

IUPAC2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESNC(CNS(=O)(=O)c1cc(Cl)ccc1Cl)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16Cl2N2O6S/c18-12-6-7-13(19)14(8-12)28(25,26)21-10-17(20,15(22)23)16(24)27-9-11-4-2-1-3-5-11/h1-8,21H,9-10,20H2,(H,22,23)
InChIKeyYUOQWAWYSDXOOK-UHFFFAOYSA-N
MW447.30 g/mol
LogP1.80
Rot. Bonds8

About 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid

2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 174485832) has the molecular formula C17H16Cl2N2O6S and a molecular weight of 447.30 g/mol. Its IUPAC name is 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID174485832
Molecular FormulaC17H16Cl2N2O6S
Molecular Weight447.30 g/mol
Exact Mass446.01
IUPAC Name2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESNC(CNS(=O)(=O)c1cc(Cl)ccc1Cl)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16Cl2N2O6S/c18-12-6-7-13(19)14(8-12)28(25,26)21-10-17(20,15(22)23)16(24)27-9-11-4-2-1-3-5-11/h1-8,21H,9-10,20H2,(H,22,23)
InChIKeyYUOQWAWYSDXOOK-UHFFFAOYSA-N
XLogP1.80
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-(2,3-dihydroxy-2-methylpropyl)benzenesulfonamide
CID 66170118
(2-chlorophenyl)methyl 2-[(2,5-dichlorophenyl)sulfonylamino]acetate
CID 1218599
2,5-dichloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)benzenesulfonamide
CID 90535544
benzyl 2-[(2,5-dichlorobenzoyl)amino]acetate
CID 26878280
(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid
CID 57013976
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
4-chloro-3-(methylsulfamoyl)-N-phenylmethoxybenzamide
CID 9227450
1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
CID 1294848
2-[(2,5-dichlorophenyl)sulfonylamino]ethanethioamide
CID 61127500
2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
CID 115429946
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 43604538

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid (CID 174485832) is 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid is NC(CNS(=O)(=O)c1cc(Cl)ccc1Cl)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is YUOQWAWYSDXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O6S/c18-12-6-7-13(19)14(8-12)28(25,26)21-10-17(20,15(22)23)16(24)27-9-11-4-2-1-3-5-11/h1-8,21H,9-10,20H2,(H,22,23).
What are the key properties of 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 447.30 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 174485832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).