methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate

C21H24ClNO6S — CID 22893204

IUPACmethyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate
SMILESCOC(=O)C(NC(=O)CCl)C(C)(C)CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H24ClNO6S/c1-21(2,19(20(25)28-3)23-18(24)13-22)14-30(26,27)17-11-9-16(10-12-17)29-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3,(H,23,24)
InChIKeyVANHXGLGXOADOM-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.18
Rot. Bonds9

About methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate

methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate (PubChem CID 22893204) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate
PubChem CID22893204
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate
SMILESCOC(=O)C(NC(=O)CCl)C(C)(C)CS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H24ClNO6S/c1-21(2,19(20(25)28-3)23-18(24)13-22)14-30(26,27)17-11-9-16(10-12-17)29-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3,(H,23,24)
InChIKeyVANHXGLGXOADOM-UHFFFAOYSA-N
XLogP3.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-hydroxy-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanamide;hydrochloride
CID 18406833
N-hydroxy-3,3-dimethyl-2-[(2-morpholin-4-ylacetyl)amino]-4-(4-phenoxyphenyl)sulfonylbutanamide
CID 22893212
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
2-amino-N-hydroxy-3-(4-phenoxyphenyl)sulfonyl-2-phenylpropanamide
CID 21130554
tert-butyl 2-[[2-[2-methyl-1-(4-phenoxyphenyl)sulfonylpropan-2-yl]oxy-2-oxoethyl]amino]acetate
CID 66916712
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
N-hydroxy-2-methyl-4-(4-phenoxyphenyl)sulfonylbutanamide
CID 12968522
4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
CID 54239050
methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
CID 5389782
3-[4-(3,4-dimethylphenoxy)phenyl]sulfonyl-N,2-dihydroxy-2-methylpropanamide
CID 22732218
methyl (4-phenoxyphenyl) carbonate
CID 19704468
methyl (2R)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetate
CID 166416138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate (CID 22893204) is methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate is COC(=O)C(NC(=O)CCl)C(C)(C)CS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate?
The InChIKey is VANHXGLGXOADOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-21(2,19(20(25)28-3)23-18(24)13-22)14-30(26,27)17-11-9-16(10-12-17)29-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate?
methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate has a molecular weight of 453.94 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate is sourced from PubChem (CID 22893204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).