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

C30H37N3O5S2 — CID 155547093

IUPAC2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
SMILESCOc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C30H37N3O5S2/c1-30(2,3)23-8-10-24(11-9-23)32-15-17-33(18-16-32)40(36,37)31-28-13-12-26(21-27(28)29(34)35)39-19-14-22-6-5-7-25(20-22)38-4/h5-13,20-21,31H,14-19H2,1-4H3,(H,34,35)
InChIKeyUYWXDTRFWXMZPY-UHFFFAOYSA-N
MW583.78 g/mol
LogP5.50
Rot. Bonds10

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

2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid (PubChem CID 155547093) has the molecular formula C30H37N3O5S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
PubChem CID155547093
Molecular FormulaC30H37N3O5S2
Molecular Weight583.78 g/mol
Exact Mass583.22
IUPAC Name2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid
SMILESCOc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1
InChIInChI=1S/C30H37N3O5S2/c1-30(2,3)23-8-10-24(11-9-23)32-15-17-33(18-16-32)40(36,37)31-28-13-12-26(21-27(28)29(34)35)39-19-14-22-6-5-7-25(20-22)38-4/h5-13,20-21,31H,14-19H2,1-4H3,(H,34,35)
InChIKeyUYWXDTRFWXMZPY-UHFFFAOYSA-N
XLogP5.50
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid (CID 155547093) is 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid is COc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?
The InChIKey is UYWXDTRFWXMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S2/c1-30(2,3)23-8-10-24(11-9-23)32-15-17-33(18-16-32)40(36,37)31-28-13-12-26(21-27(28)29(34)35)39-19-14-22-6-5-7-25(20-22)38-4/h5-13,20-21,31H,14-19H2,1-4H3,(H,34,35).
What are the key properties of 2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid?
2-[[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonylamino]-5-[2-(3-methoxyphenyl)ethylsulfanyl]benzoic acid has a molecular weight of 583.78 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 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-methoxyphenyl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 155547093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).