cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride

C32H31Cl5N6O12S2 — CID 159071659

IUPACcyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride
SMILESCOc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C12H7Cl3N2O6S.C4H9N/c1-26-13-8-19-15(7-14(13)28(24,25)20-9-3-2-4-9)27-16-11(17)5-10(21(22)23)6-12(16)18;1-22-9-5-16-11(4-10(9)24(15,20)21)23-12-7(13)2-6(17(18)19)3-8(12)14;5-4-2-1-3-4/h5-9,20H,2-4H2,1H3;2-5H,1H3;4H,1-3,5H2
InChIKeyJZSMMCJWCWISSY-UHFFFAOYSA-N
MW933.03 g/mol
LogP8.45
Rot. Bonds12

About cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride

cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride (PubChem CID 159071659) has the molecular formula C32H31Cl5N6O12S2 and a molecular weight of 933.03 g/mol. Its IUPAC name is cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride.

Molecular Properties

Compound Namecyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride
PubChem CID159071659
Molecular FormulaC32H31Cl5N6O12S2
Molecular Weight933.03 g/mol
Exact Mass929.99
IUPAC Namecyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride
SMILESCOc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C12H7Cl3N2O6S.C4H9N/c1-26-13-8-19-15(7-14(13)28(24,25)20-9-3-2-4-9)27-16-11(17)5-10(21(22)23)6-12(16)18;1-22-9-5-16-11(4-10(9)24(15,20)21)23-12-7(13)2-6(17(18)19)3-8(12)14;5-4-2-1-3-4/h5-9,20H,2-4H2,1H3;2-5H,1H3;4H,1-3,5H2
InChIKeyJZSMMCJWCWISSY-UHFFFAOYSA-N
XLogP8.45
TPSA255.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.03
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride 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 cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride?
The IUPAC name of cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride (CID 159071659) is cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride.
What is the SMILES notation for cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride?
The canonical SMILES for cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride is COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.NC1CCC1.
What is the InChIKey of cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride?
The InChIKey is JZSMMCJWCWISSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O6S.C12H7Cl3N2O6S.C4H9N/c1-26-13-8-19-15(7-14(13)28(24,25)20-9-3-2-4-9)27-16-11(17)5-10(21(22)23)6-12(16)18;1-22-9-5-16-11(4-10(9)24(15,20)21)23-12-7(13)2-6(17(18)19)3-8(12)14;5-4-2-1-3-4/h5-9,20H,2-4H2,1H3;2-5H,1H3;4H,1-3,5H2.
What are the key properties of cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride?
cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride has a molecular weight of 933.03 g/mol, XLogP of 8.45, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanamine;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide;2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonyl chloride is sourced from PubChem (CID 159071659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).