4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate

C34H41ClN4O8S2 — CID 160889464

IUPAC4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
SMILESCCC(O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CCC(OS(C)(=O)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CS(=O)(=O)Cl
InChIInChI=1S/C17H20N2O4S.C16H18N2O2.CH3ClO2S/c1-4-16(23-24(3,21)22)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2;1-3-15(19)14-9-8-13(10-18-14)11-4-6-12(7-5-11)16(20)17-2;1-5(2,3)4/h5-11,16H,4H2,1-3H3,(H,18,20);4-10,15,19H,3H2,1-2H3,(H,17,20);1H3
InChIKeySOBOGJWYXVFLCP-UHFFFAOYSA-N
MW733.31 g/mol
LogP5.27
Rot. Bonds10

About 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate

4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate (PubChem CID 160889464) has the molecular formula C34H41ClN4O8S2 and a molecular weight of 733.31 g/mol. Its IUPAC name is 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate.

Molecular Properties

Compound Name4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
PubChem CID160889464
Molecular FormulaC34H41ClN4O8S2
Molecular Weight733.31 g/mol
Exact Mass732.21
IUPAC Name4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
SMILESCCC(O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CCC(OS(C)(=O)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CS(=O)(=O)Cl
InChIInChI=1S/C17H20N2O4S.C16H18N2O2.CH3ClO2S/c1-4-16(23-24(3,21)22)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2;1-3-15(19)14-9-8-13(10-18-14)11-4-6-12(7-5-11)16(20)17-2;1-5(2,3)4/h5-11,16H,4H2,1-3H3,(H,18,20);4-10,15,19H,3H2,1-2H3,(H,17,20);1H3
InChIKeySOBOGJWYXVFLCP-UHFFFAOYSA-N
XLogP5.27
TPSA181.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.31
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate 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 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
The IUPAC name of 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate (CID 160889464) is 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate.
What is the SMILES notation for 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
The canonical SMILES for 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate is CCC(O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CCC(OS(C)(=O)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CS(=O)(=O)Cl.
What is the InChIKey of 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
The InChIKey is SOBOGJWYXVFLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S.C16H18N2O2.CH3ClO2S/c1-4-16(23-24(3,21)22)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2;1-3-15(19)14-9-8-13(10-18-14)11-4-6-12(7-5-11)16(20)17-2;1-5(2,3)4/h5-11,16H,4H2,1-3H3,(H,18,20);4-10,15,19H,3H2,1-2H3,(H,17,20);1H3.
What are the key properties of 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate has a molecular weight of 733.31 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate is sourced from PubChem (CID 160889464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).