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

C25H21N3O4S2 — CID 164625207

IUPACN-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O
InChIInChI=1S/C25H21N3O4S2/c1-32-21-8-4-6-17(24(21)29)15-26-18-10-12-19(13-11-18)34(30,31)28-25-27-23-20-7-3-2-5-16(20)9-14-22(23)33-25/h2-14,26,29H,15H2,1H3,(H,27,28)
InChIKeyFGEYJIMYIDJKTF-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.58
Rot. Bonds7

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

N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (PubChem CID 164625207) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
PubChem CID164625207
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O
InChIInChI=1S/C25H21N3O4S2/c1-32-21-8-4-6-17(24(21)29)15-26-18-10-12-19(13-11-18)34(30,31)28-25-27-23-20-7-3-2-5-16(20)9-14-22(23)33-25/h2-14,26,29H,15H2,1H3,(H,27,28)
InChIKeyFGEYJIMYIDJKTF-UHFFFAOYSA-N
XLogP5.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.58
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-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (CID 164625207) is N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4c(ccc5ccccc54)s3)cc2)c1O.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is FGEYJIMYIDJKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-32-21-8-4-6-17(24(21)29)15-26-18-10-12-19(13-11-18)34(30,31)28-25-27-23-20-7-3-2-5-16(20)9-14-22(23)33-25/h2-14,26,29H,15H2,1H3,(H,27,28).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 491.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 164625207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).