N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

C27H25N3O6S2 — CID 166118758

IUPACN-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cc2ccc3sc(NS(=O)(=O)c4ccc(NCc5cccc(OC)c5O)cc4)nc3c2cc1OC
InChIInChI=1S/C27H25N3O6S2/c1-34-21-6-4-5-17(26(21)31)15-28-18-8-10-19(11-9-18)38(32,33)30-27-29-25-20-14-23(36-3)22(35-2)13-16(20)7-12-24(25)37-27/h4-14,28,31H,15H2,1-3H3,(H,29,30)
InChIKeyCISBIQYQVXVSFP-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.59
Rot. Bonds9

About N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (PubChem CID 166118758) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
PubChem CID166118758
Molecular FormulaC27H25N3O6S2
Molecular Weight551.65 g/mol
Exact Mass551.12
IUPAC NameN-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cc2ccc3sc(NS(=O)(=O)c4ccc(NCc5cccc(OC)c5O)cc4)nc3c2cc1OC
InChIInChI=1S/C27H25N3O6S2/c1-34-21-6-4-5-17(26(21)31)15-28-18-8-10-19(11-9-18)38(32,33)30-27-29-25-20-14-23(36-3)22(35-2)13-16(20)7-12-24(25)37-27/h4-14,28,31H,15H2,1-3H3,(H,29,30)
InChIKeyCISBIQYQVXVSFP-UHFFFAOYSA-N
XLogP5.59
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-([1,3]thiazolo[4,5-f]isoquinolin-2-yl)benzenesulfonamide
CID 166118756
2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol
CID 166118760
4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3376104
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
CID 70701364
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9149034
4-(benzenesulfonamido)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 16803054
N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 176575423
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 16934023
2-[[4-(dimethylamino)anilino]methyl]-6-methoxyphenol
CID 43616982
3-[4-(benzo[e][1,3]benzothiazol-2-ylsulfamoyl)phenyl]propanoate
CID 9237115
3-acetyl-N-benzo[e][1,3]benzothiazol-2-ylbenzenesulfonamide
CID 8603572
N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 168960335

Frequently Asked Questions

What is the IUPAC name of N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (CID 166118758) is N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is COc1cc2ccc3sc(NS(=O)(=O)c4ccc(NCc5cccc(OC)c5O)cc4)nc3c2cc1OC.
What is the InChIKey of N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is CISBIQYQVXVSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-34-21-6-4-5-17(26(21)31)15-28-18-8-10-19(11-9-18)38(32,33)30-27-29-25-20-14-23(36-3)22(35-2)13-16(20)7-12-24(25)37-27/h4-14,28,31H,15H2,1-3H3,(H,29,30).
What are the key properties of N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 551.65 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,8-dimethoxybenzo[e][1,3]benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 166118758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).