8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid

C30H37NO6S — CID 142920256

IUPAC8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid
SMILESCC(C)(C)OC(CCc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1)CC(=O)C(C)(C)C
InChIInChI=1S/C30H37NO6S/c1-29(2,3)26(32)19-23(37-30(4,5)6)18-15-20-13-16-22(17-14-20)28(33)31-24-11-7-9-21-10-8-12-25(27(21)24)38(34,35)36/h7-14,16-17,23H,15,18-19H2,1-6H3,(H,31,33)(H,34,35,36)
InChIKeyNJFVFFGIODGOGW-UHFFFAOYSA-N
MW539.69 g/mol
LogP6.46
Rot. Bonds9

About 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid

8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid (PubChem CID 142920256) has the molecular formula C30H37NO6S and a molecular weight of 539.69 g/mol. Its IUPAC name is 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid
PubChem CID142920256
Molecular FormulaC30H37NO6S
Molecular Weight539.69 g/mol
Exact Mass539.23
IUPAC Name8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid
SMILESCC(C)(C)OC(CCc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1)CC(=O)C(C)(C)C
InChIInChI=1S/C30H37NO6S/c1-29(2,3)26(32)19-23(37-30(4,5)6)18-15-20-13-16-22(17-14-20)28(33)31-24-11-7-9-21-10-8-12-25(27(21)24)38(34,35)36/h7-14,16-17,23H,15,18-19H2,1-6H3,(H,31,33)(H,34,35,36)
InChIKeyNJFVFFGIODGOGW-UHFFFAOYSA-N
XLogP6.46
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 129275749
8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749914
8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid
CID 10170199
8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid
CID 89105364
8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
CID 168524341
8-hydroxy-7-[[4-[[2-[4-[(1-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312807
2-[[4,4-dimethyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3-oxopentanoyl]amino]benzenesulfonic acid
CID 143152571
3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid
CID 170421489
disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate
CID 58716201
8-(benzylamino)naphthalene-1-sulfonic acid
CID 58031866
8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 158178634

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid (CID 142920256) is 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid is CC(C)(C)OC(CCc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1)CC(=O)C(C)(C)C.
What is the InChIKey of 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is NJFVFFGIODGOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO6S/c1-29(2,3)26(32)19-23(37-30(4,5)6)18-15-20-13-16-22(17-14-20)28(33)31-24-11-7-9-21-10-8-12-25(27(21)24)38(34,35)36/h7-14,16-17,23H,15,18-19H2,1-6H3,(H,31,33)(H,34,35,36).
What are the key properties of 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid?
8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 539.69 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 142920256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).