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

C30H35NO5S — CID 71074401

IUPACtert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCc1ccc(-c2cccc(S(=O)(=O)NC3CCCCc4c(OCC(=O)OC(C)(C)C)cccc43)c2)cc1
InChIInChI=1S/C30H35NO5S/c1-21-15-17-22(18-16-21)23-9-7-10-24(19-23)37(33,34)31-27-13-6-5-11-26-25(27)12-8-14-28(26)35-20-29(32)36-30(2,3)4/h7-10,12,14-19,27,31H,5-6,11,13,20H2,1-4H3
InChIKeyQAUZSDHDPNFATN-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.13
Rot. Bonds7

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

tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 71074401) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID71074401
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Nametert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCc1ccc(-c2cccc(S(=O)(=O)NC3CCCCc4c(OCC(=O)OC(C)(C)C)cccc43)c2)cc1
InChIInChI=1S/C30H35NO5S/c1-21-15-17-22(18-16-21)23-9-7-10-24(19-23)37(33,34)31-27-13-6-5-11-26-25(27)12-8-14-28(26)35-20-29(32)36-30(2,3)4/h7-10,12,14-19,27,31H,5-6,11,13,20H2,1-4H3
InChIKeyQAUZSDHDPNFATN-UHFFFAOYSA-N
XLogP6.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (CID 71074401) is tert-butyl 2-[[5-[[3-(4-methylphenyl)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-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is Cc1ccc(-c2cccc(S(=O)(=O)NC3CCCCc4c(OCC(=O)OC(C)(C)C)cccc43)c2)cc1.
What is the InChIKey of tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is QAUZSDHDPNFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-21-15-17-22(18-16-21)23-9-7-10-24(19-23)37(33,34)31-27-13-6-5-11-26-25(27)12-8-14-28(26)35-20-29(32)36-30(2,3)4/h7-10,12,14-19,27,31H,5-6,11,13,20H2,1-4H3.
What are the key properties of tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 521.68 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 71074401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).