4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid

C30H37NO4S — CID 87540542

IUPAC4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1c(C)c(C)c(C)c(C)c1S(=O)(=O)N(C)c1ccccc1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H37NO4S/c1-7-8-12-27-22(4)20(2)21(3)23(5)29(27)36(34,35)31(6)28-13-10-9-11-25(28)17-14-24-15-18-26(19-16-24)30(32)33/h9-11,13,15-16,18-19H,7-8,12,14,17H2,1-6H3,(H,32,33)
InChIKeyIATXTXMYVDMUSF-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.57
Rot. Bonds10

About 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid (PubChem CID 87540542) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
PubChem CID87540542
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Name4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1c(C)c(C)c(C)c(C)c1S(=O)(=O)N(C)c1ccccc1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H37NO4S/c1-7-8-12-27-22(4)20(2)21(3)23(5)29(27)36(34,35)31(6)28-13-10-9-11-25(28)17-14-24-15-18-26(19-16-24)30(32)33/h9-11,13,15-16,18-19H,7-8,12,14,17H2,1-6H3,(H,32,33)
InChIKeyIATXTXMYVDMUSF-UHFFFAOYSA-N
XLogP6.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68692458
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
CID 158693022
4-[2-[4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541673
(2-butylphenyl)-methylcarbamic acid
CID 57194702
4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid
CID 123526620
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid (CID 87540542) is 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid is CCCCc1c(C)c(C)c(C)c(C)c1S(=O)(=O)N(C)c1ccccc1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid?
The InChIKey is IATXTXMYVDMUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-7-8-12-27-22(4)20(2)21(3)23(5)29(27)36(34,35)31(6)28-13-10-9-11-25(28)17-14-24-15-18-26(19-16-24)30(32)33/h9-11,13,15-16,18-19H,7-8,12,14,17H2,1-6H3,(H,32,33).
What are the key properties of 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid has a molecular weight of 507.70 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 87540542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).