5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide

C32H32Cl4N6O10S2 — CID 158625151

IUPAC5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C16H17Cl2N3O4S/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;1-24-16-14(26(22,23)21-10-3-2-4-10)7-11(8-20-16)25-15-12(17)5-9(19)6-13(15)18/h5-9,20H,2-4H2,1H3;5-8,10,21H,2-4,19H2,1H3
InChIKeyHYMOIUUENQVDRU-UHFFFAOYSA-N
MW866.59 g/mol
LogP7.53
Rot. Bonds13

About 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide

5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide (PubChem CID 158625151) has the molecular formula C32H32Cl4N6O10S2 and a molecular weight of 866.59 g/mol. Its IUPAC name is 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide
PubChem CID158625151
Molecular FormulaC32H32Cl4N6O10S2
Molecular Weight866.59 g/mol
Exact Mass864.04
IUPAC Name5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C16H17Cl2N3O4S/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;1-24-16-14(26(22,23)21-10-3-2-4-10)7-11(8-20-16)25-15-12(17)5-9(19)6-13(15)18/h5-9,20H,2-4H2,1H3;5-8,10,21H,2-4,19H2,1H3
InChIKeyHYMOIUUENQVDRU-UHFFFAOYSA-N
XLogP7.53
TPSA224.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.59
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide (CID 158625151) is 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide is COc1ncc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide?
The InChIKey is HYMOIUUENQVDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O6S.C16H17Cl2N3O4S/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;1-24-16-14(26(22,23)21-10-3-2-4-10)7-11(8-20-16)25-15-12(17)5-9(19)6-13(15)18/h5-9,20H,2-4H2,1H3;5-8,10,21H,2-4,19H2,1H3.
What are the key properties of 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide?
5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide has a molecular weight of 866.59 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;N-cyclobutyl-5-(2,6-dichloro-4-nitrophenoxy)-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 158625151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).