4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid

C30H35NO4S — CID 11670639

IUPAC4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2c(C)c(Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C30H35NO4S/c1-19-7-13-24(14-8-19)36(34,35)31-27-20(2)23(17-21-9-11-22(12-10-21)28(32)33)18-25-26(27)30(5,6)16-15-29(25,3)4/h7-14,18,31H,15-17H2,1-6H3,(H,32,33)
InChIKeyWTZIWMGFWYHIQE-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.74
Rot. Bonds6

About 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid

4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid (PubChem CID 11670639) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid
PubChem CID11670639
Molecular FormulaC30H35NO4S
Molecular Weight505.68 g/mol
Exact Mass505.23
IUPAC Name4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2c(C)c(Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C30H35NO4S/c1-19-7-13-24(14-8-19)36(34,35)31-27-20(2)23(17-21-9-11-22(12-10-21)28(32)33)18-25-26(27)30(5,6)16-15-29(25,3)4/h7-14,18,31H,15-17H2,1-6H3,(H,32,33)
InChIKeyWTZIWMGFWYHIQE-UHFFFAOYSA-N
XLogP6.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid (CID 11670639) is 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2c(C)c(Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid?
The InChIKey is WTZIWMGFWYHIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-19-7-13-24(14-8-19)36(34,35)31-27-20(2)23(17-21-9-11-22(12-10-21)28(32)33)18-25-26(27)30(5,6)16-15-29(25,3)4/h7-14,18,31H,15-17H2,1-6H3,(H,32,33).
What are the key properties of 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid?
4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid has a molecular weight of 505.68 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5,5,8,8-pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid is sourced from PubChem (CID 11670639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).