2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid

C27H33NO5S — CID 57098170

IUPAC2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid
SMILESCc1ccccc1Oc1ccc(C(CNC(C)(C)C)CS(=O)(=O)O)cc1Oc1ccccc1C
InChIInChI=1S/C27H33NO5S/c1-19-10-6-8-12-23(19)32-25-15-14-21(16-26(25)33-24-13-9-7-11-20(24)2)22(18-34(29,30)31)17-28-27(3,4)5/h6-16,22,28H,17-18H2,1-5H3,(H,29,30,31)
InChIKeyCCBJRDJIEZPOII-UHFFFAOYSA-N
MW483.63 g/mol
LogP6.25
Rot. Bonds9

About 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid

2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid (PubChem CID 57098170) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid
PubChem CID57098170
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid
SMILESCc1ccccc1Oc1ccc(C(CNC(C)(C)C)CS(=O)(=O)O)cc1Oc1ccccc1C
InChIInChI=1S/C27H33NO5S/c1-19-10-6-8-12-23(19)32-25-15-14-21(16-26(25)33-24-13-9-7-11-20(24)2)22(18-34(29,30)31)17-28-27(3,4)5/h6-16,22,28H,17-18H2,1-5H3,(H,29,30,31)
InChIKeyCCBJRDJIEZPOII-UHFFFAOYSA-N
XLogP6.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propan-1-amine
CID 2964475
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine
CID 1562054
4,18-dimethoxy-N-(2-phenylethyl)-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 71734288
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-amine
CID 155555028
2-[4-[2-[[4-(3,4-Dimethoxyphenyl)-5-methylhexyl]amino]ethyl]-2-methoxyphenoxy]ethyl thiohypofluorite
CID 144650919
1-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-propan-2-ylsulfonyl-N-propylpropan-2-amine
CID 44214146
2-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine
CID 12779939
1-[2-(3,4-Dimethoxyphenyl)ethylamino]-3-[(2,2-dioxo-3,4-dihydro-1,2lambda6-benzoxathiin-8-yl)oxy]propan-2-ol
CID 13606089
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine
CID 14346564
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride
CID 14346565
6,7-dimethoxy-3-[(3-methylphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;methanesulfonic acid
CID 19793187
N-[2-[3,4-dimethoxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]ethyl]-3-[2-(2-phenylethylamino)ethylsulfanyl]propan-1-amine
CID 19838838

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid?
The IUPAC name of 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid (CID 57098170) is 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid is Cc1ccccc1Oc1ccc(C(CNC(C)(C)C)CS(=O)(=O)O)cc1Oc1ccccc1C.
What is the InChIKey of 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid?
The InChIKey is CCBJRDJIEZPOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-19-10-6-8-12-23(19)32-25-15-14-21(16-26(25)33-24-13-9-7-11-20(24)2)22(18-34(29,30)31)17-28-27(3,4)5/h6-16,22,28H,17-18H2,1-5H3,(H,29,30,31).
What are the key properties of 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid?
2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid has a molecular weight of 483.63 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(2-methylphenoxy)phenyl]-3-(tert-butylamino)propane-1-sulfonic acid is sourced from PubChem (CID 57098170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).