2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide

C18H29N3O6S — CID 74451388

IUPAC2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC2OC(CC(=O)NCCN(C)C)C(O)C2O)cc1
InChIInChI=1S/C18H29N3O6S/c1-12-4-6-13(7-5-12)28(25,26)20-11-15-18(24)17(23)14(27-15)10-16(22)19-8-9-21(2)3/h4-7,14-15,17-18,20,23-24H,8-11H2,1-3H3,(H,19,22)
InChIKeyKCTFCXXEMWLEFG-UHFFFAOYSA-N
MW415.51 g/mol
LogP-1.17
Rot. Bonds9

About 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 74451388) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID74451388
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Name2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC2OC(CC(=O)NCCN(C)C)C(O)C2O)cc1
InChIInChI=1S/C18H29N3O6S/c1-12-4-6-13(7-5-12)28(25,26)20-11-15-18(24)17(23)14(27-15)10-16(22)19-8-9-21(2)3/h4-7,14-15,17-18,20,23-24H,8-11H2,1-3H3,(H,19,22)
InChIKeyKCTFCXXEMWLEFG-UHFFFAOYSA-N
XLogP-1.17
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3S,4R,5S)-5-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopentanecarboxamide
CID 25390405
2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162847941
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-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643667
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-(dimethylamino)ethyl]-2-[(4-ethylphenyl)sulfonylamino]acetamide
CID 112991485
N-[2-(dimethylamino)ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767976
N-benzyl-2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162805825
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(propan-2-ylamino)ethyl]oxolan-2-yl]methyl]-4-methylbenzamide
CID 40777833
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74578397
N-[(3-hexyloxiran-2-yl)methyl]-4-methylbenzenesulfonamide
CID 135064952

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 74451388) is 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide is Cc1ccc(S(=O)(=O)NCC2OC(CC(=O)NCCN(C)C)C(O)C2O)cc1.
What is the InChIKey of 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is KCTFCXXEMWLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-12-4-6-13(7-5-12)28(25,26)20-11-15-18(24)17(23)14(27-15)10-16(22)19-8-9-21(2)3/h4-7,14-15,17-18,20,23-24H,8-11H2,1-3H3,(H,19,22).
What are the key properties of 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 415.51 g/mol, XLogP of -1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 74451388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).