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

C34H44N2O5S — CID 71074539

IUPACtert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCc1cc(-c2ccc(S(=O)(=O)N(C)C3CCCCc4c(OCC(=O)OC(C)(C)C)cccc43)nc2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H44N2O5S/c1-23-18-25(20-26(19-23)33(2,3)4)24-16-17-31(35-21-24)42(38,39)36(8)29-14-10-9-12-28-27(29)13-11-15-30(28)40-22-32(37)41-34(5,6)7/h11,13,15-21,29H,9-10,12,14,22H2,1-8H3
InChIKeyHAPHTZHTWVDBLB-UHFFFAOYSA-N
MW592.80 g/mol
LogP7.16
Rot. Bonds7

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

tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (PubChem CID 71074539) has the molecular formula C34H44N2O5S and a molecular weight of 592.80 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
PubChem CID71074539
Molecular FormulaC34H44N2O5S
Molecular Weight592.80 g/mol
Exact Mass592.30
IUPAC Nametert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
SMILESCc1cc(-c2ccc(S(=O)(=O)N(C)C3CCCCc4c(OCC(=O)OC(C)(C)C)cccc43)nc2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H44N2O5S/c1-23-18-25(20-26(19-23)33(2,3)4)24-16-17-31(35-21-24)42(38,39)36(8)29-14-10-9-12-28-27(29)13-11-15-30(28)40-22-32(37)41-34(5,6)7/h11,13,15-21,29H,9-10,12,14,22H2,1-8H3
InChIKeyHAPHTZHTWVDBLB-UHFFFAOYSA-N
XLogP7.16
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-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-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate (CID 71074539) is tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is Cc1cc(-c2ccc(S(=O)(=O)N(C)C3CCCCc4c(OCC(=O)OC(C)(C)C)cccc43)nc2)cc(C(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
The InChIKey is HAPHTZHTWVDBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5S/c1-23-18-25(20-26(19-23)33(2,3)4)24-16-17-31(35-21-24)42(38,39)36(8)29-14-10-9-12-28-27(29)13-11-15-30(28)40-22-32(37)41-34(5,6)7/h11,13,15-21,29H,9-10,12,14,22H2,1-8H3.
What are the key properties of tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate?
tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate has a molecular weight of 592.80 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[[5-(3-tert-butyl-5-methylphenyl)-2-pyridinyl]sulfonyl-methylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate is sourced from PubChem (CID 71074539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).