4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide

C15H11ClN4O2S2 — CID 162650559

IUPAC4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCN(c1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H11ClN4O2S2/c16-10-1-6-13-14(9-10)23-15(19-13)20(8-7-17)24(21,22)12-4-2-11(18)3-5-12/h1-6,9H,8,18H2
InChIKeyIPYQHEYVLPEPDM-UHFFFAOYSA-N
MW378.87 g/mol
LogP3.25
Rot. Bonds4

About 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide

4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide (PubChem CID 162650559) has the molecular formula C15H11ClN4O2S2 and a molecular weight of 378.87 g/mol. Its IUPAC name is 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide
PubChem CID162650559
Molecular FormulaC15H11ClN4O2S2
Molecular Weight378.87 g/mol
Exact Mass378.00
IUPAC Name4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCN(c1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H11ClN4O2S2/c16-10-1-6-13-14(9-10)23-15(19-13)20(8-7-17)24(21,22)12-4-2-11(18)3-5-12/h1-6,9H,8,18H2
InChIKeyIPYQHEYVLPEPDM-UHFFFAOYSA-N
XLogP3.25
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide (CID 162650559) is 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide is N#CCN(c1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide?
The InChIKey is IPYQHEYVLPEPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S2/c16-10-1-6-13-14(9-10)23-15(19-13)20(8-7-17)24(21,22)12-4-2-11(18)3-5-12/h1-6,9H,8,18H2.
What are the key properties of 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide?
4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide has a molecular weight of 378.87 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 162650559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).