2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid

C25H23NO5S — CID 70127812

IUPAC2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)C(N)(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23NO5S/c1-31-22-14-10-20(11-15-22)21-12-16-23(17-13-21)32(29,30)25(26,24(27)28)18-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-17H,9,18,26H2,1H3,(H,27,28)
InChIKeyOQXCQAWTAPPZQV-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.51
Rot. Bonds7

About 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid

2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid (PubChem CID 70127812) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid.

Molecular Properties

Compound Name2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid
PubChem CID70127812
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)C(N)(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23NO5S/c1-31-22-14-10-20(11-15-22)21-12-16-23(17-13-21)32(29,30)25(26,24(27)28)18-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-17H,9,18,26H2,1H3,(H,27,28)
InChIKeyOQXCQAWTAPPZQV-UHFFFAOYSA-N
XLogP3.51
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid
CID 22250945
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
(E,2R)-2-(4-methoxyphenyl)sulfonyl-2-methyl-5-phenylpent-3-enoic acid
CID 124673623
3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570
(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
CID 10840201
2-amino-4-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methyl-6-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexanoic acid
CID 154189010
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid?
The IUPAC name of 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid (CID 70127812) is 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid.
What is the SMILES notation for 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid?
The canonical SMILES for 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid is COc1ccc(-c2ccc(S(=O)(=O)C(N)(CC#CCc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid?
The InChIKey is OQXCQAWTAPPZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-31-22-14-10-20(11-15-22)21-12-16-23(17-13-21)32(29,30)25(26,24(27)28)18-6-5-9-19-7-3-2-4-8-19/h2-4,7-8,10-17H,9,18,26H2,1H3,(H,27,28).
What are the key properties of 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid?
2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid has a molecular weight of 449.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-6-phenylhex-4-ynoic acid is sourced from PubChem (CID 70127812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).