N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide

C17H27NO5S — CID 97246800

IUPACN-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide
SMILESCCCCCS(=O)(=O)CC(=O)N[C@@H](C)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C17H27NO5S/c1-4-5-6-11-24(21,22)12-16(19)18-13(2)17(20)14-7-9-15(23-3)10-8-14/h7-10,13,17,20H,4-6,11-12H2,1-3H3,(H,18,19)/t13-,17+/m0/s1
InChIKeyAYZLHBPVCYKJKH-SUMWQHHRSA-N
MW357.47 g/mol
LogP1.84
Rot. Bonds10

About N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide

N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide (PubChem CID 97246800) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide
PubChem CID97246800
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC NameN-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide
SMILESCCCCCS(=O)(=O)CC(=O)N[C@@H](C)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C17H27NO5S/c1-4-5-6-11-24(21,22)12-16(19)18-13(2)17(20)14-7-9-15(23-3)10-8-14/h7-10,13,17,20H,4-6,11-12H2,1-3H3,(H,18,19)/t13-,17+/m0/s1
InChIKeyAYZLHBPVCYKJKH-SUMWQHHRSA-N
XLogP1.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758512
N-[(1R)-1-hydroxy-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 118983873
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-pentylsulfonylacetamide
CID 119525765
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
methyl 2-(dibutylamino)-2-(4-methoxyphenyl)acetate
CID 169443554
2-[ethylsulfonyl(methyl)amino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 133255493
2-[ethylsulfonyl(methyl)amino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100784769
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526
N-[1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 47371512
N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 94197095
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]butane-1-sulfonamide
CID 94197096

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide (CID 97246800) is N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide is CCCCCS(=O)(=O)CC(=O)N[C@@H](C)[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide?
The InChIKey is AYZLHBPVCYKJKH-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-4-5-6-11-24(21,22)12-16(19)18-13(2)17(20)14-7-9-15(23-3)10-8-14/h7-10,13,17,20H,4-6,11-12H2,1-3H3,(H,18,19)/t13-,17+/m0/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide?
N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide has a molecular weight of 357.47 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]-2-pentylsulfonylacetamide is sourced from PubChem (CID 97246800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).