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

C54H62N2O8S2 — CID 158704786

IUPAC2-[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
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)c(C(C)C)c1.CCCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C30H37NO4S.C24H25NO4S/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)36(34,35)31-25-15-12-22(13-16-25)11-14-23-9-7-8-10-26(23)30(32)33;1-2-5-18-11-16-22(17-12-18)30(28,29)25-21-14-9-19(10-15-21)8-13-20-6-3-4-7-23(20)24(26)27/h7-10,12-13,15-21,31H,11,14H2,1-6H3,(H,32,33);3-4,6-7,9-12,14-17,25H,2,5,8,13H2,1H3,(H,26,27)
InChIKeyIHZCQNKVKGGREO-UHFFFAOYSA-N
MW931.23 g/mol
LogP12.26
Rot. Bonds19

About 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

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 (PubChem CID 158704786) has the molecular formula C54H62N2O8S2 and a molecular weight of 931.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158704786
Molecular FormulaC54H62N2O8S2
Molecular Weight931.23 g/mol
Exact Mass930.39
IUPAC Name2-[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
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)c(C(C)C)c1.CCCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C30H37NO4S.C24H25NO4S/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)36(34,35)31-25-15-12-22(13-16-25)11-14-23-9-7-8-10-26(23)30(32)33;1-2-5-18-11-16-22(17-12-18)30(28,29)25-21-14-9-19(10-15-21)8-13-20-6-3-4-7-23(20)24(26)27/h7-10,12-13,15-21,31H,11,14H2,1-6H3,(H,32,33);3-4,6-7,9-12,14-17,25H,2,5,8,13H2,1H3,(H,26,27)
InChIKeyIHZCQNKVKGGREO-UHFFFAOYSA-N
XLogP12.26
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.23
LogP ≤ 512.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 160944784
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
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-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)c(C(C)C)c1.CCCc1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IHZCQNKVKGGREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S.C24H25NO4S/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)36(34,35)31-25-15-12-22(13-16-25)11-14-23-9-7-8-10-26(23)30(32)33;1-2-5-18-11-16-22(17-12-18)30(28,29)25-21-14-9-19(10-15-21)8-13-20-6-3-4-7-23(20)24(26)27/h7-10,12-13,15-21,31H,11,14H2,1-6H3,(H,32,33);3-4,6-7,9-12,14-17,25H,2,5,8,13H2,1H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 931.23 g/mol, XLogP of 12.26, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158704786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).