2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid

C24H29N3O7S2 — CID 10840059

IUPAC2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H29N3O7S2/c1-34-21-10-6-19(7-11-21)20-8-12-22(13-9-20)36(32,33)25-23(24(28)29)5-3-4-14-26-15-17-27(18-16-26)35(2,30)31/h6-13,23,25H,5,14-18H2,1-2H3,(H,28,29)
InChIKeyLRNHIFFROICLCJ-UHFFFAOYSA-N
MW535.64 g/mol
LogP1.06
Rot. Bonds9

About 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid

2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid (PubChem CID 10840059) has the molecular formula C24H29N3O7S2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid
PubChem CID10840059
Molecular FormulaC24H29N3O7S2
Molecular Weight535.64 g/mol
Exact Mass535.14
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
InChIInChI=1S/C24H29N3O7S2/c1-34-21-10-6-19(7-11-21)20-8-12-22(13-9-20)36(32,33)25-23(24(28)29)5-3-4-14-26-15-17-27(18-16-26)35(2,30)31/h6-13,23,25H,5,14-18H2,1-2H3,(H,28,29)
InChIKeyLRNHIFFROICLCJ-UHFFFAOYSA-N
XLogP1.06
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid (CID 10840059) is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid?
The InChIKey is LRNHIFFROICLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7S2/c1-34-21-10-6-19(7-11-21)20-8-12-22(13-9-20)36(32,33)25-23(24(28)29)5-3-4-14-26-15-17-27(18-16-26)35(2,30)31/h6-13,23,25H,5,14-18H2,1-2H3,(H,28,29).
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid?
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid has a molecular weight of 535.64 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid is sourced from PubChem (CID 10840059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).