5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid

C30H42N2O7S — CID 91970429

IUPAC5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid
SMILESCCCCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2C(=O)O)c1
InChIInChI=1S/C30H42N2O7S/c1-3-4-5-6-7-8-9-10-20-38-26-13-11-12-25(21-26)23-39-29-15-14-27(22-28(29)30(34)35)40(36,37)32-18-16-31(17-19-32)24(2)33/h11-15,21-22H,3-10,16-20,23H2,1-2H3,(H,34,35)
InChIKeyPWRFZCFWQOLVDJ-UHFFFAOYSA-N
MW574.74 g/mol
LogP5.34
Rot. Bonds16

About 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid

5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid (PubChem CID 91970429) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid
PubChem CID91970429
Molecular FormulaC30H42N2O7S
Molecular Weight574.74 g/mol
Exact Mass574.27
IUPAC Name5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid
SMILESCCCCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2C(=O)O)c1
InChIInChI=1S/C30H42N2O7S/c1-3-4-5-6-7-8-9-10-20-38-26-13-11-12-25(21-26)23-39-29-15-14-27(22-28(29)30(34)35)40(36,37)32-18-16-31(17-19-32)24(2)33/h11-15,21-22H,3-10,16-20,23H2,1-2H3,(H,34,35)
InChIKeyPWRFZCFWQOLVDJ-UHFFFAOYSA-N
XLogP5.34
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid (CID 91970429) is 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid is CCCCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2C(=O)O)c1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid?
The InChIKey is PWRFZCFWQOLVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-3-4-5-6-7-8-9-10-20-38-26-13-11-12-25(21-26)23-39-29-15-14-27(22-28(29)30(34)35)40(36,37)32-18-16-31(17-19-32)24(2)33/h11-15,21-22H,3-10,16-20,23H2,1-2H3,(H,34,35).
What are the key properties of 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid?
5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid has a molecular weight of 574.74 g/mol, XLogP of 5.34, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)sulfonyl-2-[(3-decoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 91970429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).