2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide

C19H29N3O5S — CID 54639776

IUPAC2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18+/m0/s1
InChIKeyISYSKPLJKWXOBQ-RYQLBKOJSA-N
MW411.52 g/mol
LogP0.11
Rot. Bonds10

About 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 54639776) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID54639776
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18+/m0/s1
InChIKeyISYSKPLJKWXOBQ-RYQLBKOJSA-N
XLogP0.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 54639776) is 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is ISYSKPLJKWXOBQ-RYQLBKOJSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18+/m0/s1.
What are the key properties of 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide?
2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 411.52 g/mol, XLogP of 0.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 54639776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).