N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

C19H21N3O4S2 — CID 70701416

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)c(C)s3)cc2)c1O
InChIInChI=1S/C19H21N3O4S2/c1-12-13(2)27-19(21-12)22-28(24,25)16-9-7-15(8-10-16)20-11-14-5-4-6-17(26-3)18(14)23/h4-10,20,23H,11H2,1-3H3,(H,21,22)
InChIKeyUQNHTPWABAFOAR-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.89
Rot. Bonds7

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (PubChem CID 70701416) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
PubChem CID70701416
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)c(C)s3)cc2)c1O
InChIInChI=1S/C19H21N3O4S2/c1-12-13(2)27-19(21-12)22-28(24,25)16-9-7-15(8-10-16)20-11-14-5-4-6-17(26-3)18(14)23/h4-10,20,23H,11H2,1-3H3,(H,21,22)
InChIKeyUQNHTPWABAFOAR-UHFFFAOYSA-N
XLogP3.89
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (CID 70701416) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(C)c(C)s3)cc2)c1O.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is UQNHTPWABAFOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-12-13(2)27-19(21-12)22-28(24,25)16-9-7-15(8-10-16)20-11-14-5-4-6-17(26-3)18(14)23/h4-10,20,23H,11H2,1-3H3,(H,21,22).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 419.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 70701416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).