tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate

C30H35NO7S2 — CID 71074534

IUPACtert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C30H35NO7S2/c1-30(2,3)38-29(32)20-37-28-14-8-12-25-26(28)11-5-6-13-27(25)31-40(35,36)23-17-15-21(16-18-23)22-9-7-10-24(19-22)39(4,33)34/h7-10,12,14-19,27,31H,5-6,11,13,20H2,1-4H3
InChIKeyWPPSXSYDTJBBLO-UHFFFAOYSA-N
MW585.74 g/mol
LogP5.22
Rot. Bonds8

About tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate

tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 71074534) has the molecular formula C30H35NO7S2 and a molecular weight of 585.74 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID71074534
Molecular FormulaC30H35NO7S2
Molecular Weight585.74 g/mol
Exact Mass585.19
IUPAC Nametert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C30H35NO7S2/c1-30(2,3)38-29(32)20-37-28-14-8-12-25-26(28)11-5-6-13-27(25)31-40(35,36)23-17-15-21(16-18-23)22-9-7-10-24(19-22)39(4,33)34/h7-10,12,14-19,27,31H,5-6,11,13,20H2,1-4H3
InChIKeyWPPSXSYDTJBBLO-UHFFFAOYSA-N
XLogP5.22
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (CID 71074534) is tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is WPPSXSYDTJBBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7S2/c1-30(2,3)38-29(32)20-37-28-14-8-12-25-26(28)11-5-6-13-27(25)31-40(35,36)23-17-15-21(16-18-23)22-9-7-10-24(19-22)39(4,33)34/h7-10,12,14-19,27,31H,5-6,11,13,20H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 585.74 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 71074534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).