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

C25H29NO4S — CID 57317535

IUPAC2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid
SMILESCC(C)c1c(CCCCNS(=O)(=O)c2ccccc2)c2cccccc-2c1CC(=O)O
InChIInChI=1S/C25H29NO4S/c1-18(2)25-22(20-13-7-4-8-14-21(20)23(25)17-24(27)28)15-9-10-16-26-31(29,30)19-11-5-3-6-12-19/h3-8,11-14,18,26H,9-10,15-17H2,1-2H3,(H,27,28)
InChIKeyKHOLWAVTOAJFOV-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.84
Rot. Bonds10

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

2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid (PubChem CID 57317535) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid
PubChem CID57317535
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid
SMILESCC(C)c1c(CCCCNS(=O)(=O)c2ccccc2)c2cccccc-2c1CC(=O)O
InChIInChI=1S/C25H29NO4S/c1-18(2)25-22(20-13-7-4-8-14-21(20)23(25)17-24(27)28)15-9-10-16-26-31(29,30)19-11-5-3-6-12-19/h3-8,11-14,18,26H,9-10,15-17H2,1-2H3,(H,27,28)
InChIKeyKHOLWAVTOAJFOV-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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Related Compounds

2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
N-tridecylbenzenesulfonamide
CID 3514704
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
N-(4-bromobutyl)benzenesulfonamide
CID 106846700
3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
CID 15020267
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
CID 131850599

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid (CID 57317535) is 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid is CC(C)c1c(CCCCNS(=O)(=O)c2ccccc2)c2cccccc-2c1CC(=O)O.
What is the InChIKey of 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid?
The InChIKey is KHOLWAVTOAJFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-18(2)25-22(20-13-7-4-8-14-21(20)23(25)17-24(27)28)15-9-10-16-26-31(29,30)19-11-5-3-6-12-19/h3-8,11-14,18,26H,9-10,15-17H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid?
2-[3-[4-(benzenesulfonamido)butyl]-2-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]-2-propan-2-ylazulen-1-yl]acetic acid is sourced from PubChem (CID 57317535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).