2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid

C21H23NO5S — CID 10763583

IUPAC2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H23NO5S/c1-2-3-16-27-18-12-14-19(15-13-18)28(25,26)22-20(21(23)24)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20,22H,2-3,11,16H2,1H3,(H,23,24)
InChIKeyWTVDGWPQROHFND-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.04
Rot. Bonds9

About 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid

2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid (PubChem CID 10763583) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid
PubChem CID10763583
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid
SMILESCCCCOc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H23NO5S/c1-2-3-16-27-18-12-14-19(15-13-18)28(25,26)22-20(21(23)24)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20,22H,2-3,11,16H2,1H3,(H,23,24)
InChIKeyWTVDGWPQROHFND-UHFFFAOYSA-N
XLogP3.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid (CID 10763583) is 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid is CCCCOc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid?
The InChIKey is WTVDGWPQROHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-2-3-16-27-18-12-14-19(15-13-18)28(25,26)22-20(21(23)24)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-15,20,22H,2-3,11,16H2,1H3,(H,23,24).
What are the key properties of 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid?
2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid has a molecular weight of 401.48 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)sulfonylamino]-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 10763583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).