3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene

C31H33N3O5S2 — CID 18615081

IUPAC3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene
SMILESCN(C)S(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c(c2)sc2ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C31H33N3O5S2/c1-34(2)41(36,37)33-27-18-23(12-15-29(27)39-21-22-8-4-3-5-9-22)28(35)20-32-16-17-38-24-13-14-26-25-10-6-7-11-30(25)40-31(26)19-24/h3-15,18-19,28,32-33,35H,16-17,20-21H2,1-2H3
InChIKeyRSBCVWOAOBPJFJ-UHFFFAOYSA-N
MW591.76 g/mol
LogP5.55
Rot. Bonds13

About 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene

3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene (PubChem CID 18615081) has the molecular formula C31H33N3O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene.

Molecular Properties

Compound Name3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene
PubChem CID18615081
Molecular FormulaC31H33N3O5S2
Molecular Weight591.76 g/mol
Exact Mass591.19
IUPAC Name3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene
SMILESCN(C)S(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c(c2)sc2ccccc23)ccc1OCc1ccccc1
InChIInChI=1S/C31H33N3O5S2/c1-34(2)41(36,37)33-27-18-23(12-15-29(27)39-21-22-8-4-3-5-9-22)28(35)20-32-16-17-38-24-13-14-26-25-10-6-7-11-30(25)40-31(26)19-24/h3-15,18-19,28,32-33,35H,16-17,20-21H2,1-2H3
InChIKeyRSBCVWOAOBPJFJ-UHFFFAOYSA-N
XLogP5.55
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-hydroxyethyl]-N,N-dimethyl-2-phenylmethoxybenzenesulfonamide
CID 18615207
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
N-[5-[2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-phenylmethoxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11734879
benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 69202921
7-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-2,3,4,9-tetrahydro-1H-carbazole
CID 22111223
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068
benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
CID 69202804
N-[2-hydroxy-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111247
2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate
CID 91102840
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene?
The IUPAC name of 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene (CID 18615081) is 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene.
What is the SMILES notation for 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene?
The canonical SMILES for 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene is CN(C)S(=O)(=O)Nc1cc(C(O)CNCCOc2ccc3c(c2)sc2ccccc23)ccc1OCc1ccccc1.
What is the InChIKey of 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene?
The InChIKey is RSBCVWOAOBPJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S2/c1-34(2)41(36,37)33-27-18-23(12-15-29(27)39-21-22-8-4-3-5-9-22)28(35)20-32-16-17-38-24-13-14-26-25-10-6-7-11-30(25)40-31(26)19-24/h3-15,18-19,28,32-33,35H,16-17,20-21H2,1-2H3.
What are the key properties of 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene?
3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene has a molecular weight of 591.76 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene is sourced from PubChem (CID 18615081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).