N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide

C21H37NO3S — CID 71458408

IUPACN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)N[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H37NO3S/c1-3-4-5-6-7-8-9-10-11-15-18-26(24,25)22-19(2)21(23)20-16-13-12-14-17-20/h12-14,16-17,19,21-23H,3-11,15,18H2,1-2H3/t19-,21-/m1/s1
InChIKeyJMUQJZGIGMBCLR-TZIWHRDSSA-N
MW383.60 g/mol
LogP4.95
Rot. Bonds15

About N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide

N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide (PubChem CID 71458408) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide
PubChem CID71458408
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC NameN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)N[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H37NO3S/c1-3-4-5-6-7-8-9-10-11-15-18-26(24,25)22-19(2)21(23)20-16-13-12-14-17-20/h12-14,16-17,19,21-23H,3-11,15,18H2,1-2H3/t19-,21-/m1/s1
InChIKeyJMUQJZGIGMBCLR-TZIWHRDSSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylpropanolamine
CID 10297
Cathine
CID 441457
Phenylpropanolamine Hydrochloride
CID 62943
(-)-Norpseudoephedrine
CID 162265
(1S,2R)-(+)-Norephedrine
CID 4786
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
Norpseudoephedrine, hydrochloride
CID 92920
Phenylpropanolamine hydrochloride, (+)-
CID 6433169
2-Amino-1-phenylbutan-1-ol
CID 22187
2-Amino-1-phenylpropan-1-ol hydrochloride
CID 9065
2-Amino-1-phenylpentan-1-ol--hydrogen chloride (1/1)
CID 46406
Norephedrine, sulfate
CID 76966052

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide?
The IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide (CID 71458408) is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide.
What is the SMILES notation for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide?
The canonical SMILES for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide is CCCCCCCCCCCCS(=O)(=O)N[C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide?
The InChIKey is JMUQJZGIGMBCLR-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-3-4-5-6-7-8-9-10-11-15-18-26(24,25)22-19(2)21(23)20-16-13-12-14-17-20/h12-14,16-17,19,21-23H,3-11,15,18H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide?
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide has a molecular weight of 383.60 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecane-1-sulfonamide is sourced from PubChem (CID 71458408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).