2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid

C29H35N3O5S2 — CID 155523696

IUPAC2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C29H35N3O5S2/c1-29(2,3)22-7-9-23(10-8-22)31-14-16-32(17-15-31)39(36,37)30-27-12-11-25(20-26(27)28(34)35)38-18-13-21-5-4-6-24(33)19-21/h4-12,19-20,30,33H,13-18H2,1-3H3,(H,34,35)
InChIKeyOUPRMABVNATKCH-UHFFFAOYSA-N
MW569.75 g/mol
LogP5.20
Rot. Bonds9

About 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid (PubChem CID 155523696) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
PubChem CID155523696
Molecular FormulaC29H35N3O5S2
Molecular Weight569.75 g/mol
Exact Mass569.20
IUPAC Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid
SMILESCC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C29H35N3O5S2/c1-29(2,3)22-7-9-23(10-8-22)31-14-16-32(17-15-31)39(36,37)30-27-12-11-25(20-26(27)28(34)35)38-18-13-21-5-4-6-24(33)19-21/h4-12,19-20,30,33H,13-18H2,1-3H3,(H,34,35)
InChIKeyOUPRMABVNATKCH-UHFFFAOYSA-N
XLogP5.20
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenylethylsulfanyl)benzoic acid
CID 155542793
2-[[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
CID 155547093
Methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
CID 155530412
2-[(4-Fluorophenyl)methyl-piperazin-1-ylsulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
CID 122641908
2-[[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-methylsulfanylbenzoic acid
CID 145994389
Methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate
CID 122623102

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid (CID 155523696) is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid is CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid?
The InChIKey is OUPRMABVNATKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c1-29(2,3)22-7-9-23(10-8-22)31-14-16-32(17-15-31)39(36,37)30-27-12-11-25(20-26(27)28(34)35)38-18-13-21-5-4-6-24(33)19-21/h4-12,19-20,30,33H,13-18H2,1-3H3,(H,34,35).
What are the key properties of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid?
2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid has a molecular weight of 569.75 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-hydroxyphenyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 155523696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).