[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate

C31H40N2O5S2 — CID 67922997

IUPAC[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
SMILESCS(=O)(=O)Nc1cc(C(CNCCCCCCSCCCc2ccccc2)OC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C31H40N2O5S2/c1-40(36,37)33-28-23-27(18-19-29(28)34)30(38-31(35)26-16-8-5-9-17-26)24-32-20-10-2-3-11-21-39-22-12-15-25-13-6-4-7-14-25/h4-9,13-14,16-19,23,30,32-34H,2-3,10-12,15,20-22,24H2,1H3
InChIKeyFTSJBFFPVNFOCI-UHFFFAOYSA-N
MW584.80 g/mol
LogP6.18
Rot. Bonds18

About [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate

[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate (PubChem CID 67922997) has the molecular formula C31H40N2O5S2 and a molecular weight of 584.80 g/mol. Its IUPAC name is [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate.

Molecular Properties

Compound Name[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
PubChem CID67922997
Molecular FormulaC31H40N2O5S2
Molecular Weight584.80 g/mol
Exact Mass584.24
IUPAC Name[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
SMILESCS(=O)(=O)Nc1cc(C(CNCCCCCCSCCCc2ccccc2)OC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C31H40N2O5S2/c1-40(36,37)33-28-23-27(18-19-29(28)34)30(38-31(35)26-16-8-5-9-17-26)24-32-20-10-2-3-11-21-39-22-12-15-25-13-6-4-7-14-25/h4-9,13-14,16-19,23,30,32-34H,2-3,10-12,15,20-22,24H2,1H3
InChIKeyFTSJBFFPVNFOCI-UHFFFAOYSA-N
XLogP6.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide
CID 54586986
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
CID 69288808
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
N,N-diethyl-3-[4-[6-[[2-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]hexoxy]butyl]benzamide
CID 70377847
N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
CID 22161748
[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
CID 102495089
N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide
CID 51358541
N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59789260
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558

Frequently Asked Questions

What is the IUPAC name of [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate?
The IUPAC name of [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate (CID 67922997) is [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate.
What is the SMILES notation for [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate?
The canonical SMILES for [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate is CS(=O)(=O)Nc1cc(C(CNCCCCCCSCCCc2ccccc2)OC(=O)c2ccccc2)ccc1O.
What is the InChIKey of [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate?
The InChIKey is FTSJBFFPVNFOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5S2/c1-40(36,37)33-28-23-27(18-19-29(28)34)30(38-31(35)26-16-8-5-9-17-26)24-32-20-10-2-3-11-21-39-22-12-15-25-13-6-4-7-14-25/h4-9,13-14,16-19,23,30,32-34H,2-3,10-12,15,20-22,24H2,1H3.
What are the key properties of [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate?
[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate has a molecular weight of 584.80 g/mol, XLogP of 6.18, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate is sourced from PubChem (CID 67922997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).