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

C32H32Cl4N6O10S2 — CID 159879003

IUPAC2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C16H17Cl2N3O4S/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;1-24-13-8-20-15(25-16-11(17)5-9(19)6-12(16)18)7-14(13)26(22,23)21-10-3-2-4-10/h5-9,20H,2-4H2,1H3;5-8,10,21H,2-4,19H2,1H3
InChIKeyNTHCHYRQZJZGJN-UHFFFAOYSA-N
MW866.59 g/mol
LogP7.53
Rot. Bonds13

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

2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide (PubChem CID 159879003) has the molecular formula C32H32Cl4N6O10S2 and a molecular weight of 866.59 g/mol. Its IUPAC name is 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide.

Molecular Properties

Compound Name2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide
PubChem CID159879003
Molecular FormulaC32H32Cl4N6O10S2
Molecular Weight866.59 g/mol
Exact Mass864.04
IUPAC Name2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide
SMILESCOc1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C16H15Cl2N3O6S.C16H17Cl2N3O4S/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;1-24-13-8-20-15(25-16-11(17)5-9(19)6-12(16)18)7-14(13)26(22,23)21-10-3-2-4-10/h5-9,20H,2-4H2,1H3;5-8,10,21H,2-4,19H2,1H3
InChIKeyNTHCHYRQZJZGJN-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 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide?
The IUPAC name of 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide (CID 159879003) is 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide.
What is the SMILES notation for 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide?
The canonical SMILES for 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide is COc1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1cnc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide?
The InChIKey is NTHCHYRQZJZGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O6S.C16H17Cl2N3O4S/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;1-24-13-8-20-15(25-16-11(17)5-9(19)6-12(16)18)7-14(13)26(22,23)21-10-3-2-4-10/h5-9,20H,2-4H2,1H3;5-8,10,21H,2-4,19H2,1H3.
What are the key properties of 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide?
2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-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 2-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-5-methoxypyridine-4-sulfonamide;N-cyclobutyl-2-(2,6-dichloro-4-nitrophenoxy)-5-methoxypyridine-4-sulfonamide is sourced from PubChem (CID 159879003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).