3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid

C25H29NO5S — CID 10253507

IUPAC3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCc2cc(C(=O)O)c3ccc(C(C)C)ccc2-3)cc1
InChIInChI=1S/C25H29NO5S/c1-17(2)18-7-13-22-19(16-24(25(27)28)23(22)14-8-18)6-4-5-15-26-32(29,30)21-11-9-20(31-3)10-12-21/h7-14,16-17,26H,4-6,15H2,1-3H3,(H,27,28)
InChIKeyBMKWNOHATXYDKX-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.92
Rot. Bonds10

About 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid

3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10253507) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID10253507
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCc2cc(C(=O)O)c3ccc(C(C)C)ccc2-3)cc1
InChIInChI=1S/C25H29NO5S/c1-17(2)18-7-13-22-19(16-24(25(27)28)23(22)14-8-18)6-4-5-15-26-32(29,30)21-11-9-20(31-3)10-12-21/h7-14,16-17,26H,4-6,15H2,1-3H3,(H,27,28)
InChIKeyBMKWNOHATXYDKX-UHFFFAOYSA-N
XLogP4.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(Benzenesulfonamido)pentyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10003328
3-[7-(Benzenesulfonamido)heptyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10027602
3-[5-(Benzenesulfonamido)pentyl]azulene-1-carboxylic acid
CID 10046360
3-[4-[(4-Fluorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10072108
3-[4-(Benzenesulfonamido)butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10093928
3-[7-(Benzenesulfonamido)heptyl]-7-propan-2-ylazulene-1-carboxylic acid
CID 10096145
3-[7-(Benzenesulfonamido)heptyl]azulene-1-carboxylic acid
CID 10251830
3-[8-(Benzenesulfonamido)octyl]azulene-1-carboxylic acid
CID 10343155
3-[4-(Benzenesulfonamido)butyl]azulene-1-carboxylic acid
CID 10362543
3-[6-(Benzenesulfonamido)hexyl]-7-propan-2-ylazulene-1-carboxylic acid
CID 10366662
3-[6-(Benzenesulfonamido)hexyl]azulene-1-carboxylic acid
CID 10476737
3-[(E)-6-(benzenesulfonamido)hex-3-enyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 44379524

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid (CID 10253507) is 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid is COc1ccc(S(=O)(=O)NCCCCc2cc(C(=O)O)c3ccc(C(C)C)ccc2-3)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is BMKWNOHATXYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-17(2)18-7-13-22-19(16-24(25(27)28)23(22)14-8-18)6-4-5-15-26-32(29,30)21-11-9-20(31-3)10-12-21/h7-14,16-17,26H,4-6,15H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 455.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10253507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).