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

C18H29N3O6S — CID 25390391

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)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)/t14-,15+,17-,18+/m0/s1
InChIKeyKCTFCXXEMWLEFG-CIRFHOKZSA-N
MW415.51 g/mol
LogP-1.17
Rot. Bonds9

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

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 25390391) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID25390391
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)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)/t14-,15+,17-,18+/m0/s1
InChIKeyKCTFCXXEMWLEFG-CIRFHOKZSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 25390391) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide is Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is KCTFCXXEMWLEFG-CIRFHOKZSA-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)/t14-,15+,17-,18+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(2S,3R,4S,5R)-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-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 25390391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).