2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

C28H30ClN5O7S — CID 89127462

IUPAC2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CNc2ccnc(Cl)c2[N+](=O)[O-])ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C28H30ClN5O7S/c1-5-40-16-21-14-20(15-31-24-12-13-30-27(29)26(24)34(35)36)10-11-22(21)23-8-6-7-9-25(23)42(37,38)33(17-39-4)28-18(2)19(3)41-32-28/h6-14H,5,15-17H2,1-4H3,(H,30,31)
InChIKeyIWIXGXSKGNSODJ-UHFFFAOYSA-N
MW616.10 g/mol
LogP5.86
Rot. Bonds13

About 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide

2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 89127462) has the molecular formula C28H30ClN5O7S and a molecular weight of 616.10 g/mol. Its IUPAC name is 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
PubChem CID89127462
Molecular FormulaC28H30ClN5O7S
Molecular Weight616.10 g/mol
Exact Mass615.16
IUPAC Name2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CNc2ccnc(Cl)c2[N+](=O)[O-])ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C
InChIInChI=1S/C28H30ClN5O7S/c1-5-40-16-21-14-20(15-31-24-12-13-30-27(29)26(24)34(35)36)10-11-22(21)23-8-6-7-9-25(23)42(37,38)33(17-39-4)28-18(2)19(3)41-32-28/h6-14H,5,15-17H2,1-4H3,(H,30,31)
InChIKeyIWIXGXSKGNSODJ-UHFFFAOYSA-N
XLogP5.86
TPSA149.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.10
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 89127462) is 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCOCc1cc(CNc2ccnc(Cl)c2[N+](=O)[O-])ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C.
What is the InChIKey of 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is IWIXGXSKGNSODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O7S/c1-5-40-16-21-14-20(15-31-24-12-13-30-27(29)26(24)34(35)36)10-11-22(21)23-8-6-7-9-25(23)42(37,38)33(17-39-4)28-18(2)19(3)41-32-28/h6-14H,5,15-17H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 616.10 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-chloro-3-nitro-4-pyridinyl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 89127462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).