N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

C21H18N6O6S2 — CID 2201735

IUPACN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H18N6O6S2/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29/h3-12H,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyONWCFMKZXGFMGP-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.07
Rot. Bonds9

About N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (PubChem CID 2201735) has the molecular formula C21H18N6O6S2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
PubChem CID2201735
Molecular FormulaC21H18N6O6S2
Molecular Weight514.55 g/mol
Exact Mass514.07
IUPAC NameN-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1
InChIInChI=1S/C21H18N6O6S2/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29/h3-12H,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyONWCFMKZXGFMGP-UHFFFAOYSA-N
XLogP4.07
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide (CID 2201735) is N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)nc(OC)n1.
What is the InChIKey of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is ONWCFMKZXGFMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O6S2/c1-32-19-11-18(24-20(25-19)33-2)26-35(30,31)16-8-6-14(7-9-16)22-21-23-17(12-34-21)13-4-3-5-15(10-13)27(28)29/h3-12H,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide?
N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 514.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxypyrimidin-4-yl)-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 2201735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).