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

C20H31N3O5S — CID 54643667

IUPACN-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1
InChIInChI=1S/C20H31N3O5S/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/h5-10,16,18-19,22,24H,4,11-14H2,1-3H3,(H,21,25)/t16-,18+,19+/m1/s1
InChIKeyFAFRHEJYHXIWOM-NEWSRXKRSA-N
MW425.55 g/mol
LogP0.42
Rot. Bonds10

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

N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54643667) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54643667
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1
InChIInChI=1S/C20H31N3O5S/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/h5-10,16,18-19,22,24H,4,11-14H2,1-3H3,(H,21,25)/t16-,18+,19+/m1/s1
InChIKeyFAFRHEJYHXIWOM-NEWSRXKRSA-N
XLogP0.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 50.42
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 N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643673
N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54642877
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide
CID 54641393
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643213
N-ethyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641241
N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641014
N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54643763
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54643222
N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54639185
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54642564
2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74451388
2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54638643

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54643667) is N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]2CO)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is FAFRHEJYHXIWOM-NEWSRXKRSA-N. The full InChI is InChI=1S/C20H31N3O5S/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/h5-10,16,18-19,22,24H,4,11-14H2,1-3H3,(H,21,25)/t16-,18+,19+/m1/s1.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 425.55 g/mol, XLogP of 0.42, 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,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54643667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).