2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide

C21H19N3O4S3 — CID 175383320

IUPAC2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2CN)c1
InChIInChI=1S/C21H19N3O4S3/c1-15-7-6-9-17(13-15)30(25,26)24(21-23-18-10-3-4-11-19(18)29-21)31(27,28)20-12-5-2-8-16(20)14-22/h2-13H,14,22H2,1H3
InChIKeyAUVUCLQRCNIZRO-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.65
Rot. Bonds6

About 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide

2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 175383320) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID175383320
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC Name2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2CN)c1
InChIInChI=1S/C21H19N3O4S3/c1-15-7-6-9-17(13-15)30(25,26)24(21-23-18-10-3-4-11-19(18)29-21)31(27,28)20-12-5-2-8-16(20)14-22/h2-13H,14,22H2,1H3
InChIKeyAUVUCLQRCNIZRO-UHFFFAOYSA-N
XLogP3.65
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide (CID 175383320) is 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2CN)c1.
What is the InChIKey of 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is AUVUCLQRCNIZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-15-7-6-9-17(13-15)30(25,26)24(21-23-18-10-3-4-11-19(18)29-21)31(27,28)20-12-5-2-8-16(20)14-22/h2-13H,14,22H2,1H3.
What are the key properties of 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide?
2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(1,3-benzothiazol-2-yl)-N-(3-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 175383320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).