butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate

C32H40N2O10S2 — CID 101063462

IUPACbutyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1cc(O)cc(C(NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCCC)c1O
InChIInChI=1S/C32H40N2O10S2/c1-5-7-17-43-31(37)28(33-45(39,40)24-13-9-21(3)10-14-24)26-19-23(35)20-27(30(26)36)29(32(38)44-18-8-6-2)34-46(41,42)25-15-11-22(4)12-16-25/h9-16,19-20,28-29,33-36H,5-8,17-18H2,1-4H3
InChIKeyXHGBSEIWFCDYNP-UHFFFAOYSA-N
MW676.81 g/mol
LogP4.44
Rot. Bonds16

About butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate

butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 101063462) has the molecular formula C32H40N2O10S2 and a molecular weight of 676.81 g/mol. Its IUPAC name is butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID101063462
Molecular FormulaC32H40N2O10S2
Molecular Weight676.81 g/mol
Exact Mass676.21
IUPAC Namebutyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1cc(O)cc(C(NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCCC)c1O
InChIInChI=1S/C32H40N2O10S2/c1-5-7-17-43-31(37)28(33-45(39,40)24-13-9-21(3)10-14-24)26-19-23(35)20-27(30(26)36)29(32(38)44-18-8-6-2)34-46(41,42)25-15-11-22(4)12-16-25/h9-16,19-20,28-29,33-36H,5-8,17-18H2,1-4H3
InChIKeyXHGBSEIWFCDYNP-UHFFFAOYSA-N
XLogP4.44
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.81
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063461
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate (CID 101063462) is butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate is CCCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1cc(O)cc(C(NS(=O)(=O)c2ccc(C)cc2)C(=O)OCCCC)c1O.
What is the InChIKey of butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is XHGBSEIWFCDYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O10S2/c1-5-7-17-43-31(37)28(33-45(39,40)24-13-9-21(3)10-14-24)26-19-23(35)20-27(30(26)36)29(32(38)44-18-8-6-2)34-46(41,42)25-15-11-22(4)12-16-25/h9-16,19-20,28-29,33-36H,5-8,17-18H2,1-4H3.
What are the key properties of butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate?
butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 676.81 g/mol, XLogP of 4.44, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 101063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).