[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol

C26H33NO4S — CID 161089743

IUPAC[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)ON(C)CCCc2ccccc2)cc1.OCCCc1ccccc1
InChIInChI=1S/C17H21NO3S.C9H12O/c1-15-10-12-17(13-11-15)22(19,20)21-18(2)14-6-9-16-7-4-3-5-8-16;10-8-4-7-9-5-2-1-3-6-9/h3-5,7-8,10-13H,6,9,14H2,1-2H3;1-3,5-6,10H,4,7-8H2
InChIKeyUGZZVRVBNLFASX-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.79
Rot. Bonds10

About [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol

[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol (PubChem CID 161089743) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol.

Molecular Properties

Compound Name[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
PubChem CID161089743
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol
SMILESCc1ccc(S(=O)(=O)ON(C)CCCc2ccccc2)cc1.OCCCc1ccccc1
InChIInChI=1S/C17H21NO3S.C9H12O/c1-15-10-12-17(13-11-15)22(19,20)21-18(2)14-6-9-16-7-4-3-5-8-16;10-8-4-7-9-5-2-1-3-6-9/h3-5,7-8,10-13H,6,9,14H2,1-2H3;1-3,5-6,10H,4,7-8H2
InChIKeyUGZZVRVBNLFASX-UHFFFAOYSA-N
XLogP4.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
[triphenyl(2-phenylethyl)-λ5-arsanyl] 4-methylbenzenesulfonate
CID 88707848
3-[4-(N-methylanilino)phenyl]propan-1-ol
CID 95455161
(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
CID 145442713
4-(4-methylphenyl)butan-1-ol;toluene
CID 70134596
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 102151911
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
4-methylbenzenesulfonic acid;11-phenylundec-8-en-1-ol
CID 86133811
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
5-methyl-2,3-dihydro-1H-indole;[methyl-[2-(3-methylphenyl)ethyl]amino] 4-methylbenzenesulfonate
CID 157300024
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865

Frequently Asked Questions

What is the IUPAC name of [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol?
The IUPAC name of [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol (CID 161089743) is [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol.
What is the SMILES notation for [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol?
The canonical SMILES for [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol is Cc1ccc(S(=O)(=O)ON(C)CCCc2ccccc2)cc1.OCCCc1ccccc1.
What is the InChIKey of [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol?
The InChIKey is UGZZVRVBNLFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S.C9H12O/c1-15-10-12-17(13-11-15)22(19,20)21-18(2)14-6-9-16-7-4-3-5-8-16;10-8-4-7-9-5-2-1-3-6-9/h3-5,7-8,10-13H,6,9,14H2,1-2H3;1-3,5-6,10H,4,7-8H2.
What are the key properties of [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol?
[methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol has a molecular weight of 455.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(3-phenylpropyl)amino] 4-methylbenzenesulfonate;3-phenylpropan-1-ol is sourced from PubChem (CID 161089743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).