tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate

C31H39NO7S2 — CID 118282000

IUPACtert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate
SMILESCCCCCC(NS(=O)(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H39NO7S2/c1-6-7-8-15-29(25-12-9-13-26(20-25)38-22-30(33)39-31(2,3)4)32-41(36,37)27-18-16-23(17-19-27)24-11-10-14-28(21-24)40(5,34)35/h9-14,16-21,29,32H,6-8,15,22H2,1-5H3
InChIKeyXRCSOMWGSAEQIH-UHFFFAOYSA-N
MW601.79 g/mol
LogP6.08
Rot. Bonds13

About tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate

tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate (PubChem CID 118282000) has the molecular formula C31H39NO7S2 and a molecular weight of 601.79 g/mol. Its IUPAC name is tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate
PubChem CID118282000
Molecular FormulaC31H39NO7S2
Molecular Weight601.79 g/mol
Exact Mass601.22
IUPAC Nametert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate
SMILESCCCCCC(NS(=O)(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H39NO7S2/c1-6-7-8-15-29(25-12-9-13-26(20-25)38-22-30(33)39-31(2,3)4)32-41(36,37)27-18-16-23(17-19-27)24-11-10-14-28(21-24)40(5,34)35/h9-14,16-21,29,32H,6-8,15,22H2,1-5H3
InChIKeyXRCSOMWGSAEQIH-UHFFFAOYSA-N
XLogP6.08
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 71074534
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
tert-butyl 2-[3-[4-(3-hydroxyphenyl)hexan-2-yl]phenoxy]acetate
CID 58325712
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
1-(3-methylsulfonylphenyl)heptan-1-ol
CID 115783497
1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026
1-(3-ethoxyphenyl)-N-methyloctan-1-amine
CID 63414282
1-(3-ethoxyphenyl)-N-methylnonan-1-amine
CID 63414326
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 42209148
tert-butyl 4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 75113060
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate (CID 118282000) is tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate is CCCCCC(NS(=O)(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)c1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate?
The InChIKey is XRCSOMWGSAEQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7S2/c1-6-7-8-15-29(25-12-9-13-26(20-25)38-22-30(33)39-31(2,3)4)32-41(36,37)27-18-16-23(17-19-27)24-11-10-14-28(21-24)40(5,34)35/h9-14,16-21,29,32H,6-8,15,22H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate?
tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate has a molecular weight of 601.79 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]hexyl]phenoxy]acetate is sourced from PubChem (CID 118282000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).