[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate

C18H23NO3S — CID 87296705

IUPAC[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(C)N(C)C)cc2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-5-11-18(12-6-14)23(20,21)22-17-9-7-16(8-10-17)13-15(2)19(3)4/h5-12,15H,13H2,1-4H3
InChIKeyCAUTYZZFRDZLTE-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.26
Rot. Bonds6

About [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate

[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87296705) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
PubChem CID87296705
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CC(C)N(C)C)cc2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-5-11-18(12-6-14)23(20,21)22-17-9-7-16(8-10-17)13-15(2)19(3)4/h5-12,15H,13H2,1-4H3
InChIKeyCAUTYZZFRDZLTE-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate
CID 18649060
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
propan-2-yl (2S)-2-(benzylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296654
N-methyl-N-[1-(4-methylphenyl)propan-2-yl]sulfamoyl fluoride
CID 154880311

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate (CID 87296705) is [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CC(C)N(C)C)cc2)cc1.
What is the InChIKey of [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is CAUTYZZFRDZLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-5-11-18(12-6-14)23(20,21)22-17-9-7-16(8-10-17)13-15(2)19(3)4/h5-12,15H,13H2,1-4H3.
What are the key properties of [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 333.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87296705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).