2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid

C24H19NO6S — CID 70114571

IUPAC2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid
SMILESNC(CC#Cc1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H19NO6S/c25-24(23(26)27,14-4-7-17-5-2-1-3-6-17)32(28,29)20-11-8-18(9-12-20)19-10-13-21-22(15-19)31-16-30-21/h1-3,5-6,8-13,15H,14,16,25H2,(H,26,27)
InChIKeyKBSPRLHODPRWDU-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.04
Rot. Bonds5

About 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid

2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid (PubChem CID 70114571) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid
PubChem CID70114571
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid
SMILESNC(CC#Cc1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H19NO6S/c25-24(23(26)27,14-4-7-17-5-2-1-3-6-17)32(28,29)20-11-8-18(9-12-20)19-10-13-21-22(15-19)31-16-30-21/h1-3,5-6,8-13,15H,14,16,25H2,(H,26,27)
InChIKeyKBSPRLHODPRWDU-UHFFFAOYSA-N
XLogP3.04
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[4-(4-phenoxyphenyl)phenyl]sulfonyl-5-pyridin-3-ylpent-4-ynoic acid
CID 70114503
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine
CID 170342922
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
CID 10763628
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid (CID 70114571) is 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid is NC(CC#Cc1ccccc1)(C(=O)O)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid?
The InChIKey is KBSPRLHODPRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c25-24(23(26)27,14-4-7-17-5-2-1-3-6-17)32(28,29)20-11-8-18(9-12-20)19-10-13-21-22(15-19)31-16-30-21/h1-3,5-6,8-13,15H,14,16,25H2,(H,26,27).
What are the key properties of 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid?
2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid has a molecular weight of 449.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 70114571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).