[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate

C23H23Cl2NO4S — CID 58273125

IUPAC[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)CNC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23Cl2NO4S/c1-16-2-12-22(13-3-16)31(28,29)30-15-21(27)14-26-23(17-4-8-19(24)9-5-17)18-6-10-20(25)11-7-18/h2-13,21,23,26-27H,14-15H2,1H3
InChIKeyHGROHAUZKUNHRR-UHFFFAOYSA-N
MW480.41 g/mol
LogP4.75
Rot. Bonds9

About [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate

[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 58273125) has the molecular formula C23H23Cl2NO4S and a molecular weight of 480.41 g/mol. Its IUPAC name is [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID58273125
Molecular FormulaC23H23Cl2NO4S
Molecular Weight480.41 g/mol
Exact Mass479.07
IUPAC Name[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)CNC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H23Cl2NO4S/c1-16-2-12-22(13-3-16)31(28,29)30-15-21(27)14-26-23(17-4-8-19(24)9-5-17)18-6-10-20(25)11-7-18/h2-13,21,23,26-27H,14-15H2,1H3
InChIKeyHGROHAUZKUNHRR-UHFFFAOYSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
CID 171718978
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935

Frequently Asked Questions

What is the IUPAC name of [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 58273125) is [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)CNC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is HGROHAUZKUNHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO4S/c1-16-2-12-22(13-3-16)31(28,29)30-15-21(27)14-26-23(17-4-8-19(24)9-5-17)18-6-10-20(25)11-7-18/h2-13,21,23,26-27H,14-15H2,1H3.
What are the key properties of [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate?
[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 480.41 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58273125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).