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

C30H35NO5S — CID 71074639

IUPAC2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)NC3CCCCc4c(OCC(=O)O)cccc43)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H35NO5S/c1-20-16-22(18-23(17-20)30(2,3)4)21-12-14-24(15-13-21)37(34,35)31-27-10-6-5-8-26-25(27)9-7-11-28(26)36-19-29(32)33/h7,9,11-18,27,31H,5-6,8,10,19H2,1-4H3,(H,32,33)
InChIKeyURWIFKCLYUNYCZ-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.17
Rot. Bonds7

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

2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid (PubChem CID 71074639) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
PubChem CID71074639
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Name2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)NC3CCCCc4c(OCC(=O)O)cccc43)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C30H35NO5S/c1-20-16-22(18-23(17-20)30(2,3)4)21-12-14-24(15-13-21)37(34,35)31-27-10-6-5-8-26-25(27)9-7-11-28(26)36-19-29(32)33/h7,9,11-18,27,31H,5-6,8,10,19H2,1-4H3,(H,32,33)
InChIKeyURWIFKCLYUNYCZ-UHFFFAOYSA-N
XLogP6.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
2-[[5-[[4-(5-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814632
2-[[(5R)-5-[[3-methyl-4-(3-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192565
2-[[5-[[4-(3-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815333
2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 75075648
2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192626
2-[[5-[[4-(3-nitrophenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633413
tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 71074401
2-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 71074534
2-[[5-[[4-(6-methoxy-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44816535

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid (CID 71074639) is 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid is Cc1cc(-c2ccc(S(=O)(=O)NC3CCCCc4c(OCC(=O)O)cccc43)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?
The InChIKey is URWIFKCLYUNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-20-16-22(18-23(17-20)30(2,3)4)21-12-14-24(15-13-21)37(34,35)31-27-10-6-5-8-26-25(27)9-7-11-28(26)36-19-29(32)33/h7,9,11-18,27,31H,5-6,8,10,19H2,1-4H3,(H,32,33).
What are the key properties of 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid?
2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid has a molecular weight of 521.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid is sourced from PubChem (CID 71074639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).