2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C29H35N3O4S2 — CID 155542793

IUPAC2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34)
InChIKeyQNFWYMWAXZJAME-UHFFFAOYSA-N
MW553.75 g/mol
LogP5.50
Rot. Bonds9

About 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 155542793) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID155542793
Molecular FormulaC29H35N3O4S2
Molecular Weight553.75 g/mol
Exact Mass553.21
IUPAC Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34)
InChIKeyQNFWYMWAXZJAME-UHFFFAOYSA-N
XLogP5.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[({4-[(4-Fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 122622656
5-[(2-Phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
CID 122622827
2-({[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
CID 122633925
2-[({4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
CID 145994390
2-[(4-Benzylpiperazin-1-yl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 122623413
5-(2-Phenylethylsulfanyl)-2-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 155522698
2-[[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
CID 155523696
2-[[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
CID 155547093
5-(3-Anilino-3-oxopropyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
CID 122633937
5-(4-Anilino-4-oxobutyl)sulfanyl-2-(benzenesulfonamido)benzoic acid
CID 155524663
Methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
CID 155530412
Methyl 2-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
CID 122622921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 155542793) is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is QNFWYMWAXZJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-29(2,3)23-9-11-24(12-10-23)31-16-18-32(19-17-31)38(35,36)30-27-14-13-25(21-26(27)28(33)34)37-20-15-22-7-5-4-6-8-22/h4-14,21,30H,15-20H2,1-3H3,(H,33,34).
What are the key properties of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 553.75 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 155542793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).