N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide

C21H25N3O6S — CID 142742047

IUPACN-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide
SMILESCC#C[C@H](O)[C@@H](C)S(=O)(=O)NN(C(=O)c1cncc(C)c1)c1c(OC)cccc1OC
InChIInChI=1S/C21H25N3O6S/c1-6-8-17(25)15(3)31(27,28)23-24(21(26)16-11-14(2)12-22-13-16)20-18(29-4)9-7-10-19(20)30-5/h7,9-13,15,17,23,25H,1-5H3/t15-,17+/m1/s1
InChIKeyJLEPWXNRUUAUMN-WBVHZDCISA-N
MW447.51 g/mol
LogP1.66
Rot. Bonds8

About N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide

N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide (PubChem CID 142742047) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide.

Molecular Properties

Compound NameN-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide
PubChem CID142742047
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide
SMILESCC#C[C@H](O)[C@@H](C)S(=O)(=O)NN(C(=O)c1cncc(C)c1)c1c(OC)cccc1OC
InChIInChI=1S/C21H25N3O6S/c1-6-8-17(25)15(3)31(27,28)23-24(21(26)16-11-14(2)12-22-13-16)20-18(29-4)9-7-10-19(20)30-5/h7,9-13,15,17,23,25H,1-5H3/t15-,17+/m1/s1
InChIKeyJLEPWXNRUUAUMN-WBVHZDCISA-N
XLogP1.66
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide?
The IUPAC name of N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide (CID 142742047) is N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide.
What is the SMILES notation for N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide?
The canonical SMILES for N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide is CC#C[C@H](O)[C@@H](C)S(=O)(=O)NN(C(=O)c1cncc(C)c1)c1c(OC)cccc1OC.
What is the InChIKey of N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide?
The InChIKey is JLEPWXNRUUAUMN-WBVHZDCISA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-6-8-17(25)15(3)31(27,28)23-24(21(26)16-11-14(2)12-22-13-16)20-18(29-4)9-7-10-19(20)30-5/h7,9-13,15,17,23,25H,1-5H3/t15-,17+/m1/s1.
What are the key properties of N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide?
N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide has a molecular weight of 447.51 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxyphenyl)-N'-[(2R,3S)-3-hydroxyhex-4-yn-2-yl]sulfonyl-5-methylpyridine-3-carbohydrazide is sourced from PubChem (CID 142742047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).