cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane

C35H43Cl5N6O12S2 — CID 158996016

IUPACcyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane
SMILESC.C.C.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C12H7Cl3N2O6S.C4H9N.3CH4/c1-26-16-14(28(24,25)20-9-3-2-4-9)7-11(8-19-16)27-15-12(17)5-10(21(22)23)6-13(15)18;1-22-12-10(24(15,20)21)4-7(5-16-12)23-11-8(13)2-6(17(18)19)3-9(11)14;5-4-2-1-3-4;;;/h5-9,20H,2-4H2,1H3;2-5H,1H3;4H,1-3,5H2;3*1H4
InChIKeyJQTBVZIKRPOQCI-UHFFFAOYSA-N
MW981.16 g/mol
LogP10.36
Rot. Bonds12

About cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane

cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane (PubChem CID 158996016) has the molecular formula C35H43Cl5N6O12S2 and a molecular weight of 981.16 g/mol. Its IUPAC name is cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane.

Molecular Properties

Compound Namecyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane
PubChem CID158996016
Molecular FormulaC35H43Cl5N6O12S2
Molecular Weight981.16 g/mol
Exact Mass978.08
IUPAC Namecyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane
SMILESC.C.C.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C12H7Cl3N2O6S.C4H9N.3CH4/c1-26-16-14(28(24,25)20-9-3-2-4-9)7-11(8-19-16)27-15-12(17)5-10(21(22)23)6-13(15)18;1-22-12-10(24(15,20)21)4-7(5-16-12)23-11-8(13)2-6(17(18)19)3-9(11)14;5-4-2-1-3-4;;;/h5-9,20H,2-4H2,1H3;2-5H,1H3;4H,1-3,5H2;3*1H4
InChIKeyJQTBVZIKRPOQCI-UHFFFAOYSA-N
XLogP10.36
TPSA255.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 510.36
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane?
The IUPAC name of cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane (CID 158996016) is cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane.
What is the SMILES notation for cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane?
The canonical SMILES for cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane is C.C.C.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)Cl.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.NC1CCC1.
What is the InChIKey of cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane?
The InChIKey is JQTBVZIKRPOQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O6S.C12H7Cl3N2O6S.C4H9N.3CH4/c1-26-16-14(28(24,25)20-9-3-2-4-9)7-11(8-19-16)27-15-12(17)5-10(21(22)23)6-13(15)18;1-22-12-10(24(15,20)21)4-7(5-16-12)23-11-8(13)2-6(17(18)19)3-9(11)14;5-4-2-1-3-4;;;/h5-9,20H,2-4H2,1H3;2-5H,1H3;4H,1-3,5H2;3*1H4.
What are the key properties of cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane?
cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane has a molecular weight of 981.16 g/mol, XLogP of 10.36, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanamine;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide;5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonyl chloride;methane is sourced from PubChem (CID 158996016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).