2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid

C25H29NO4S — CID 10071905

IUPAC2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(CC(=O)O)c-2cc1
InChIInChI=1S/C25H29NO4S/c1-18(2)19-11-13-23-20(16-21(17-25(27)28)24(23)14-12-19)8-6-7-15-26-31(29,30)22-9-4-3-5-10-22/h3-5,9-14,16,18,26H,6-8,15,17H2,1-2H3,(H,27,28)
InChIKeyLFNLACXWMKGBFZ-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.84
Rot. Bonds10

About 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid

2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid (PubChem CID 10071905) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid
PubChem CID10071905
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid
SMILESCC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(CC(=O)O)c-2cc1
InChIInChI=1S/C25H29NO4S/c1-18(2)19-11-13-23-20(16-21(17-25(27)28)24(23)14-12-19)8-6-7-15-26-31(29,30)22-9-4-3-5-10-22/h3-5,9-14,16,18,26H,6-8,15,17H2,1-2H3,(H,27,28)
InChIKeyLFNLACXWMKGBFZ-UHFFFAOYSA-N
XLogP4.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid (CID 10071905) is 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid is CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(CC(=O)O)c-2cc1.
What is the InChIKey of 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid?
The InChIKey is LFNLACXWMKGBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-18(2)19-11-13-23-20(16-21(17-25(27)28)24(23)14-12-19)8-6-7-15-26-31(29,30)22-9-4-3-5-10-22/h3-5,9-14,16,18,26H,6-8,15,17H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid?
2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid has a molecular weight of 439.58 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid is sourced from PubChem (CID 10071905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).