5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline

C35H42N2O4S — CID 145044874

IUPAC5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(N)c2)cc1N
InChIInChI=1S/C35H42N2O4S/c1-33(2,3)23-9-15-27(16-10-23)42(38,39)28-17-13-26(14-18-28)40-31-19-11-24(21-29(31)36)35(7,8)25-12-20-32(30(37)22-25)41-34(4,5)6/h9-22H,36-37H2,1-8H3
InChIKeyDTSGIPHOTFHPRK-UHFFFAOYSA-N
MW586.80 g/mol
LogP8.28
Rot. Bonds7

About 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline

5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline (PubChem CID 145044874) has the molecular formula C35H42N2O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline.

Molecular Properties

Compound Name5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
PubChem CID145044874
Molecular FormulaC35H42N2O4S
Molecular Weight586.80 g/mol
Exact Mass586.29
IUPAC Name5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
SMILESCC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(N)c2)cc1N
InChIInChI=1S/C35H42N2O4S/c1-33(2,3)23-9-15-27(16-10-23)42(38,39)28-17-13-26(14-18-28)40-31-19-11-24(21-29(31)36)35(7,8)25-12-20-32(30(37)22-25)41-34(4,5)6/h9-22H,36-37H2,1-8H3
InChIKeyDTSGIPHOTFHPRK-UHFFFAOYSA-N
XLogP8.28
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene
CID 143966310
[2-[4-(4-tert-butylphenyl)sulfonylphenoxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]methyl-trimethylazanium
CID 155151354
4-[2-[4-[4-[4-[4-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxyphenoxy]phenyl]sulfonylphenoxy]-3-methoxyphenyl]propan-2-yl]-1,2-dimethoxybenzene
CID 164841717
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
2-(4-tert-butylphenoxy)-5-fluoroaniline
CID 26189672
CID 123423696
CID 123423696
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
5-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444014
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline?
The IUPAC name of 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline (CID 145044874) is 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline.
What is the SMILES notation for 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline?
The canonical SMILES for 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline is CC(C)(C)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)c(N)c2)cc1N.
What is the InChIKey of 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline?
The InChIKey is DTSGIPHOTFHPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O4S/c1-33(2,3)23-9-15-27(16-10-23)42(38,39)28-17-13-26(14-18-28)40-31-19-11-24(21-29(31)36)35(7,8)25-12-20-32(30(37)22-25)41-34(4,5)6/h9-22H,36-37H2,1-8H3.
What are the key properties of 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline?
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline has a molecular weight of 586.80 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline is sourced from PubChem (CID 145044874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).