3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid

C22H23NO4S — CID 10475931

IUPAC3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1cccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1
InChIInChI=1S/C22H23NO4S/c1-15(2)16-7-6-10-19-17(14-21(22(24)25)20(19)13-16)11-12-23-28(26,27)18-8-4-3-5-9-18/h3-10,13-15,23H,11-12H2,1-2H3,(H,24,25)
InChIKeyNDPPDKWPLNFRBK-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.13
Rot. Bonds7

About 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid

3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid (PubChem CID 10475931) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid
PubChem CID10475931
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid
SMILESCC(C)c1cccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1
InChIInChI=1S/C22H23NO4S/c1-15(2)16-7-6-10-19-17(14-21(22(24)25)20(19)13-16)11-12-23-28(26,27)18-8-4-3-5-9-18/h3-10,13-15,23H,11-12H2,1-2H3,(H,24,25)
InChIKeyNDPPDKWPLNFRBK-UHFFFAOYSA-N
XLogP4.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-Phenylethyl)sulfamoyl]benzoic acid
CID 2473940
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
2-[3-[4-(Benzenesulfonamido)butyl]-6-propan-2-ylazulen-1-yl]acetic acid
CID 10071905
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-[4-[(4-Chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10095756
3-[7-(Benzenesulfonamido)heptyl]-7-propan-2-ylazulene-1-carboxylic acid
CID 10096145
3-[7-(Benzenesulfonamido)heptyl]azulene-1-carboxylic acid
CID 10251830
3-[4-[(4-Methoxyphenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-carboxylic acid
CID 10253507
3-[8-(Benzenesulfonamido)octyl]azulene-1-carboxylic acid
CID 10343155

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid (CID 10475931) is 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid is CC(C)c1cccc2c(CCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1.
What is the InChIKey of 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is NDPPDKWPLNFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15(2)16-7-6-10-19-17(14-21(22(24)25)20(19)13-16)11-12-23-28(26,27)18-8-4-3-5-9-18/h3-10,13-15,23H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid?
3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)ethyl]-7-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 10475931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).