1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid

C24H27NO6S — CID 126480749

IUPAC1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
SMILESCC(C)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIInChI=1S/C24H27NO6S/c1-15(2)14-25(17-9-11-18(12-10-17)31-16(3)4)32(29,30)22-13-21(24(27)28)23(26)20-8-6-5-7-19(20)22/h5-13,15-16,26H,14H2,1-4H3,(H,27,28)
InChIKeySFFXOUFDPVQSKE-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.88
Rot. Bonds8

About 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid

1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid (PubChem CID 126480749) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
PubChem CID126480749
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid
SMILESCC(C)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12
InChIInChI=1S/C24H27NO6S/c1-15(2)14-25(17-9-11-18(12-10-17)31-16(3)4)32(29,30)22-13-21(24(27)28)23(26)20-8-6-5-7-19(20)22/h5-13,15-16,26H,14H2,1-4H3,(H,27,28)
InChIKeySFFXOUFDPVQSKE-UHFFFAOYSA-N
XLogP4.88
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid (CID 126480749) is 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid is CC(C)CN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12.
What is the InChIKey of 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid?
The InChIKey is SFFXOUFDPVQSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-15(2)14-25(17-9-11-18(12-10-17)31-16(3)4)32(29,30)22-13-21(24(27)28)23(26)20-8-6-5-7-19(20)22/h5-13,15-16,26H,14H2,1-4H3,(H,27,28).
What are the key properties of 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid?
1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid has a molecular weight of 457.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[2-methylpropyl-(4-propan-2-yloxyphenyl)sulfamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 126480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).