N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide

C20H33N3O5S — CID 54638518

IUPACN-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1
InChIInChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19-/m1/s1
InChIKeyZAZOOTZCNDNOOW-BHIYHBOVSA-N
MW427.57 g/mol
LogP0.64
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide

N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54638518) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54638518
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1
InChIInChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19-/m1/s1
InChIKeyZAZOOTZCNDNOOW-BHIYHBOVSA-N
XLogP0.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide (CID 54638518) is N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]2CO)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is ZAZOOTZCNDNOOW-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19-/m1/s1.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide?
N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 0.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54638518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).