4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide

C49H75N5O7S2 — CID 157204246

IUPAC4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide
SMILESC=C(COc1cc(CC(C)(C)C)ccn1)OCC.CC(=O)c1cc(CC(C)(C)C)ccn1.CC(C)(C)Cc1ccc(NS(C)(=O)=O)nc1.CC(C)(C)Cc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C15H23NO2.C12H17NO.C11H18N2O2S.C11H17NO2S/c1-6-17-12(2)11-18-14-9-13(7-8-16-14)10-15(3,4)5;1-9(14)11-7-10(5-6-13-11)8-12(2,3)4;1-11(2,3)7-9-5-6-10(12-8-9)13-16(4,14)15;1-11(2,3)7-9-5-6-10(12-8-9)15(4,13)14/h7-9H,2,6,10-11H2,1,3-5H3;5-7H,8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,12,13);5-6,8H,7H2,1-4H3
InChIKeyARDTZNNDORZDAY-UHFFFAOYSA-N
MW910.30 g/mol
LogP10.59
Rot. Bonds13

About 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide

4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide (PubChem CID 157204246) has the molecular formula C49H75N5O7S2 and a molecular weight of 910.30 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide
PubChem CID157204246
Molecular FormulaC49H75N5O7S2
Molecular Weight910.30 g/mol
Exact Mass909.51
IUPAC Name4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide
SMILESC=C(COc1cc(CC(C)(C)C)ccn1)OCC.CC(=O)c1cc(CC(C)(C)C)ccn1.CC(C)(C)Cc1ccc(NS(C)(=O)=O)nc1.CC(C)(C)Cc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C15H23NO2.C12H17NO.C11H18N2O2S.C11H17NO2S/c1-6-17-12(2)11-18-14-9-13(7-8-16-14)10-15(3,4)5;1-9(14)11-7-10(5-6-13-11)8-12(2,3)4;1-11(2,3)7-9-5-6-10(12-8-9)13-16(4,14)15;1-11(2,3)7-9-5-6-10(12-8-9)15(4,13)14/h7-9H,2,6,10-11H2,1,3-5H3;5-7H,8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,12,13);5-6,8H,7H2,1-4H3
InChIKeyARDTZNNDORZDAY-UHFFFAOYSA-N
XLogP10.59
TPSA167.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.30
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide 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-[(6-amino-2-pyridinyl)sulfonyl]-2-(7-azaspiro[3.5]nonan-7-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 121250454
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-(3,3,5-trimethylpiperidin-1-yl)pyridine-3-carboxamide
CID 121251148
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4,4-dimethylpiperidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 121251363
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-ethyl-3-methylpiperidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 121251749
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-(3,3,4-trimethylpiperidin-1-yl)pyridine-3-carboxamide
CID 121251979
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-diethylpiperidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 121252440
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3,3-dimethylpiperidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide
CID 121253217
5-tert-butyl-N-cyclopropylpyridine-2-carboxamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;5-tert-butyl-N-ethylpyridine-2-carboxamide;5-tert-butyl-2-methylpyridine;5-tert-butyl-N-methylpyridine-2-carboxamide;5-tert-butyl-2-methylsulfanylpyridine;3-tert-butyl-5-methylsulfonylpyridine;5-tert-butyl-2-(3-piperidin-1-ylpropoxy)pyridine;N-(5-tert-butyl-2-pyridinyl)acetamide;1-(5-tert-butyl-2-pyridinyl)ethanone;4-[2-[(5-tert-butyl-2-pyridinyl)oxy]ethyl]morpholine;5-tert-butyl-2-pyrrolidin-1-ylpyridine
CID 158390738
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(6-propan-2-yloxy-3-pyridinyl)-2-(3,3,5-trimethylpiperidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
CID 158921606
4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;4-(2,2-dimethylpropyl)pyridine-2-carboxamide;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide
CID 159258734
2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-[6-[2-(2-ethoxyethoxy)ethoxy]-5-methyl-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone
CID 159874805
4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide;[5-(2,2-dimethylpropyl)-2-pyridinyl]-methyl-methylidene-oxo-lambda6-sulfane
CID 160445911

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide (CID 157204246) is 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide is C=C(COc1cc(CC(C)(C)C)ccn1)OCC.CC(=O)c1cc(CC(C)(C)C)ccn1.CC(C)(C)Cc1ccc(NS(C)(=O)=O)nc1.CC(C)(C)Cc1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide?
The InChIKey is ARDTZNNDORZDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C12H17NO.C11H18N2O2S.C11H17NO2S/c1-6-17-12(2)11-18-14-9-13(7-8-16-14)10-15(3,4)5;1-9(14)11-7-10(5-6-13-11)8-12(2,3)4;1-11(2,3)7-9-5-6-10(12-8-9)13-16(4,14)15;1-11(2,3)7-9-5-6-10(12-8-9)15(4,13)14/h7-9H,2,6,10-11H2,1,3-5H3;5-7H,8H2,1-4H3;5-6,8H,7H2,1-4H3,(H,12,13);5-6,8H,7H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide?
4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide has a molecular weight of 910.30 g/mol, XLogP of 10.59, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-(2-ethoxyprop-2-enoxy)pyridine;5-(2,2-dimethylpropyl)-2-methylsulfonylpyridine;1-[4-(2,2-dimethylpropyl)-2-pyridinyl]ethanone;N-[5-(2,2-dimethylpropyl)-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 157204246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).