3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid

C26H31NO4S — CID 19914796

IUPAC3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCC(C)(C)CNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C26H31NO4S/c1-18(2)19-10-12-22-20(16-24(25(28)29)23(22)13-11-19)14-15-26(3,4)17-27-32(30,31)21-8-6-5-7-9-21/h5-13,16,18,27H,14-15,17H2,1-4H3,(H,28,29)
InChIKeyVFSJSKDZUSRAMI-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.55
Rot. Bonds9

About 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid

3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 19914796) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID19914796
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Name3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(CCC(C)(C)CNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1
InChIInChI=1S/C26H31NO4S/c1-18(2)19-10-12-22-20(16-24(25(28)29)23(22)13-11-19)14-15-26(3,4)17-27-32(30,31)21-8-6-5-7-9-21/h5-13,16,18,27H,14-15,17H2,1-4H3,(H,28,29)
InChIKeyVFSJSKDZUSRAMI-UHFFFAOYSA-N
XLogP5.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid with MolForge

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Related Compounds

3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
CID 15020267
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
CID 139605621
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365229
methyl 3-[(3S)-4-[(4-chlorophenyl)sulfonylamino]-3-methylbutyl]-6-propan-2-ylazulene-1-carboxylate
CID 15020264
2-methyl-2-[[(4-propan-2-ylphenyl)sulfonylamino]methyl]butanoic acid
CID 75496479
N-(2-amino-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119988328
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
N-(2-hydroxy-3-methoxy-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 90501130
N-(2-amino-2-methylpropyl)benzenesulfonamide;hydrochloride
CID 90081725
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 19914796) is 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(CCC(C)(C)CNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1.
What is the InChIKey of 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is VFSJSKDZUSRAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-18(2)19-10-12-22-20(16-24(25(28)29)23(22)13-11-19)14-15-26(3,4)17-27-32(30,31)21-8-6-5-7-9-21/h5-13,16,18,27H,14-15,17H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 453.60 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 19914796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).