2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate

C29H31NO7S2 — CID 10840784

IUPAC2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN([C@H](COCc2ccccc2)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO7S2/c1-23-10-14-26(15-11-23)38(31,32)30(18-20-37-39(33,34)27-16-12-24(2)13-17-27)28(29-9-6-19-36-29)22-35-21-25-7-4-3-5-8-25/h3-17,19,28H,18,20-22H2,1-2H3/t28-/m1/s1
InChIKeyUJNOEPZWVQUZAL-MUUNZHRXSA-N
MW569.70 g/mol
LogP5.25
Rot. Bonds13

About 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate

2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate (PubChem CID 10840784) has the molecular formula C29H31NO7S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate
PubChem CID10840784
Molecular FormulaC29H31NO7S2
Molecular Weight569.70 g/mol
Exact Mass569.15
IUPAC Name2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN([C@H](COCc2ccccc2)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO7S2/c1-23-10-14-26(15-11-23)38(31,32)30(18-20-37-39(33,34)27-16-12-24(2)13-17-27)28(29-9-6-19-36-29)22-35-21-25-7-4-3-5-8-25/h3-17,19,28H,18,20-22H2,1-2H3/t28-/m1/s1
InChIKeyUJNOEPZWVQUZAL-MUUNZHRXSA-N
XLogP5.25
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 46222294
N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide
CID 10602487
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
[2-(hydroxymethyl)-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 10645035
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate (CID 10840784) is 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN([C@H](COCc2ccccc2)c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate?
The InChIKey is UJNOEPZWVQUZAL-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31NO7S2/c1-23-10-14-26(15-11-23)38(31,32)30(18-20-37-39(33,34)27-16-12-24(2)13-17-27)28(29-9-6-19-36-29)22-35-21-25-7-4-3-5-8-25/h3-17,19,28H,18,20-22H2,1-2H3/t28-/m1/s1.
What are the key properties of 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate?
2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate has a molecular weight of 569.70 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10840784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).