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

C29H35NO5S — CID 123592450

IUPACtert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C29H35NO5S/c1-29(2,3)35-28(31)20-34-27-15-9-13-24-25(27)12-7-8-14-26(24)30-36(32,33)23-18-16-22(17-19-23)21-10-5-4-6-11-21/h4-6,9-11,13,15-16,18,26,30H,7-8,12,14,17,19-20H2,1-3H3
InChIKeyCQXHQMVBTRRWTP-UHFFFAOYSA-N
MW509.67 g/mol
LogP5.86
Rot. Bonds7

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

tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 123592450) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID123592450
Molecular FormulaC29H35NO5S
Molecular Weight509.67 g/mol
Exact Mass509.22
IUPAC Nametert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)C1=CC=C(c2ccccc2)CC1
InChIInChI=1S/C29H35NO5S/c1-29(2,3)35-28(31)20-34-27-15-9-13-24-25(27)12-7-8-14-26(24)30-36(32,33)23-18-16-22(17-19-23)21-10-5-4-6-11-21/h4-6,9-11,13,15-16,18,26,30H,7-8,12,14,17,19-20H2,1-3H3
InChIKeyCQXHQMVBTRRWTP-UHFFFAOYSA-N
XLogP5.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (CID 123592450) is tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)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-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1CCCCC2NS(=O)(=O)C1=CC=C(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is CQXHQMVBTRRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5S/c1-29(2,3)35-28(31)20-34-27-15-9-13-24-25(27)12-7-8-14-26(24)30-36(32,33)23-18-16-22(17-19-23)21-10-5-4-6-11-21/h4-6,9-11,13,15-16,18,26,30H,7-8,12,14,17,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 509.67 g/mol, XLogP of 5.86, 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-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 123592450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).