5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid

C30H36N4O5S2 — CID 122633925

IUPAC5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)
InChIKeySTJXGZZMVAELRV-UHFFFAOYSA-N
MW596.78 g/mol
LogP5.28
Rot. Bonds10

About 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid

5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid (PubChem CID 122633925) has the molecular formula C30H36N4O5S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid
PubChem CID122633925
Molecular FormulaC30H36N4O5S2
Molecular Weight596.78 g/mol
Exact Mass596.21
IUPAC Name5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)
InChIKeySTJXGZZMVAELRV-UHFFFAOYSA-N
XLogP5.28
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid?
The IUPAC name of 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid (CID 122633925) is 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid is CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid?
The InChIKey is STJXGZZMVAELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37).
What are the key properties of 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid?
5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid has a molecular weight of 596.78 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilino-3-oxopropyl)sulfanyl-2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 122633925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).