2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid

C23H29NO4S — CID 122178570

IUPAC2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C23H29NO4S/c1-2-3-4-5-6-10-17-29(27,28)24-22-18-20(15-16-21(22)23(25)26)14-13-19-11-8-7-9-12-19/h7-9,11-16,18,24H,2-6,10,17H2,1H3,(H,25,26)/b14-13+
InChIKeyGWHNNQAFFKMPCA-BUHFOSPRSA-N
MW415.56 g/mol
LogP5.66
Rot. Bonds12

About 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid

2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid (PubChem CID 122178570) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid.

Molecular Properties

Compound Name2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
PubChem CID122178570
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C23H29NO4S/c1-2-3-4-5-6-10-17-29(27,28)24-22-18-20(15-16-21(22)23(25)26)14-13-19-11-8-7-9-12-19/h7-9,11-16,18,24H,2-6,10,17H2,1H3,(H,25,26)/b14-13+
InChIKeyGWHNNQAFFKMPCA-BUHFOSPRSA-N
XLogP5.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
CID 44608762
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
3-(octylsulfonylamino)benzoic acid
CID 152726076
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
2-acetamido-5-[(E)-2-phenylethenyl]benzoic acid
CID 18405742
2-acetamido-5-(2-phenylethenyl)benzoic acid
CID 70120363
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
2-(butylsulfonylamino)benzamide
CID 17376030
decane;phthalic acid
CID 158763790

Frequently Asked Questions

What is the IUPAC name of 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid?
The IUPAC name of 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid (CID 122178570) is 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid.
What is the SMILES notation for 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid?
The canonical SMILES for 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid is CCCCCCCCS(=O)(=O)Nc1cc(/C=C/c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid?
The InChIKey is GWHNNQAFFKMPCA-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-2-3-4-5-6-10-17-29(27,28)24-22-18-20(15-16-21(22)23(25)26)14-13-19-11-8-7-9-12-19/h7-9,11-16,18,24H,2-6,10,17H2,1H3,(H,25,26)/b14-13+.
What are the key properties of 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid?
2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid has a molecular weight of 415.56 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid is sourced from PubChem (CID 122178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).