2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C30H37NO4S — CID 68691726

IUPAC2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)c(C(C)C)c1
InChIInChI=1S/C30H37NO4S/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)36(34,35)31-25-12-9-10-22(16-25)14-15-23-11-7-8-13-26(23)30(32)33/h7-13,16-21,31H,14-15H2,1-6H3,(H,32,33)
InChIKeyIIQILTDVECONDS-UHFFFAOYSA-N
MW507.70 g/mol
LogP7.34
Rot. Bonds10

About 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68691726) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68691726
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Name2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)c(C(C)C)c1
InChIInChI=1S/C30H37NO4S/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)36(34,35)31-25-12-9-10-22(16-25)14-15-23-11-7-8-13-26(23)30(32)33/h7-13,16-21,31H,14-15H2,1-6H3,(H,32,33)
InChIKeyIIQILTDVECONDS-UHFFFAOYSA-N
XLogP7.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

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Related Compounds

3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
2-[2-[4-[(4-propylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 158704786
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369
3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]benzamide
CID 3874725
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
N-[4-anilino-3-(methanesulfonamido)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 57088176
N-(3-propylphenyl)benzenesulfonamide
CID 71064838

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 68691726) is 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)c(C(C)C)c1.
What is the InChIKey of 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is IIQILTDVECONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)36(34,35)31-25-12-9-10-22(16-25)14-15-23-11-7-8-13-26(23)30(32)33/h7-13,16-21,31H,14-15H2,1-6H3,(H,32,33).
What are the key properties of 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 507.70 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68691726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).