[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate

C21H19ClN4O6S — CID 10311168

IUPAC[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate
SMILESCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc2)cn1
InChIInChI=1S/C21H19ClN4O6S/c1-14-4-5-16(12-23-14)21-19(11-17(22)13-24-21)15-6-8-18(9-7-15)33(30,31)25-20(27)3-2-10-32-26(28)29/h4-9,11-13H,2-3,10H2,1H3,(H,25,27)
InChIKeyZAPFZMYKRFDULM-UHFFFAOYSA-N
MW490.93 g/mol
LogP3.57
Rot. Bonds9

About [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate

[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate (PubChem CID 10311168) has the molecular formula C21H19ClN4O6S and a molecular weight of 490.93 g/mol. Its IUPAC name is [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate
PubChem CID10311168
Molecular FormulaC21H19ClN4O6S
Molecular Weight490.93 g/mol
Exact Mass490.07
IUPAC Name[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate
SMILESCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc2)cn1
InChIInChI=1S/C21H19ClN4O6S/c1-14-4-5-16(12-23-14)21-19(11-17(22)13-24-21)15-6-8-18(9-7-15)33(30,31)25-20(27)3-2-10-32-26(28)29/h4-9,11-13H,2-3,10H2,1H3,(H,25,27)
InChIKeyZAPFZMYKRFDULM-UHFFFAOYSA-N
XLogP3.57
TPSA141.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
CID 139198213
5-chloro-3-(4-ethylsulfonylphenyl)-2-(6-methyl-3-pyridinyl)pyridine;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;methane
CID 159179951
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfinylphenyl)pyridine;ethane
CID 142984761
4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]-N-methylbenzenesulfinamide;ethane
CID 143153542
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 69338057
N'-(4-chlorophenyl)sulfonyl-N-(5-nitro-1,3-thiazol-2-yl)pentanediamide
CID 15741049
N-(4-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)butanamide
CID 60552057
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
CID 25129673
N,N'-bis[(4-acetamidophenyl)sulfonyl]heptanediamide
CID 102513773
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
2-(4-chloro-2-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 14870431

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate (CID 10311168) is [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate is Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])cc2)cn1.
What is the InChIKey of [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate?
The InChIKey is ZAPFZMYKRFDULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6S/c1-14-4-5-16(12-23-14)21-19(11-17(22)13-24-21)15-6-8-18(9-7-15)33(30,31)25-20(27)3-2-10-32-26(28)29/h4-9,11-13H,2-3,10H2,1H3,(H,25,27).
What are the key properties of [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate?
[4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate has a molecular weight of 490.93 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[5-chloro-2-(6-methyl-3-pyridinyl)-3-pyridinyl]phenyl]sulfonylamino]-4-oxobutyl] nitrate is sourced from PubChem (CID 10311168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).