3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid

C25H29NO4S — CID 15020267

IUPAC3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(C(=O)O)cc([C@H](C)CCCNS(=O)(=O)c3ccccc3)c-2cc1
InChIInChI=1S/C25H29NO4S/c1-17(2)19-11-13-21-22(14-12-19)24(25(27)28)16-23(21)18(3)8-7-15-26-31(29,30)20-9-5-4-6-10-20/h4-6,9-14,16-18,26H,7-8,15H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyCXKSCMWUVDAZTE-GOSISDBHSA-N
MW439.58 g/mol
LogP5.48
Rot. Bonds9

About 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid

3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 15020267) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID15020267
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1ccc2c(C(=O)O)cc([C@H](C)CCCNS(=O)(=O)c3ccccc3)c-2cc1
InChIInChI=1S/C25H29NO4S/c1-17(2)19-11-13-21-22(14-12-19)24(25(27)28)16-23(21)18(3)8-7-15-26-31(29,30)20-9-5-4-6-10-20/h4-6,9-14,16-18,26H,7-8,15H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyCXKSCMWUVDAZTE-GOSISDBHSA-N
XLogP5.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.48
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

methyl 3-[5-[(4-chlorophenyl)sulfonylamino]pentan-2-yl]-6-propan-2-ylazulene-1-carboxylate
CID 67895171
3-[4-(benzenesulfonamido)-3,3-dimethylbutyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 19914796
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-(1-hydroxypropan-2-yl)azulene-1-carboxylic acid
CID 139605621
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
N-[2-(benzenesulfonamido)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108572799
N-[4-(4-aminophenyl)sulfanylpentyl]benzenesulfonamide
CID 67598790
2-[3-[4-(benzenesulfonamido)butyl]-2-propan-2-ylazulen-1-yl]acetic acid
CID 57317535
4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71079087
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]acetamide
CID 31481872

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid (CID 15020267) is 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid is CC(C)c1ccc2c(C(=O)O)cc([C@H](C)CCCNS(=O)(=O)c3ccccc3)c-2cc1.
What is the InChIKey of 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is CXKSCMWUVDAZTE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-17(2)19-11-13-21-22(14-12-19)24(25(27)28)16-23(21)18(3)8-7-15-26-31(29,30)20-9-5-4-6-10-20/h4-6,9-14,16-18,26H,7-8,15H2,1-3H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid?
3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 439.58 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-5-(benzenesulfonamido)pentan-2-yl]-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 15020267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).