N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C21H18N4O3S2 — CID 87267839

IUPACN-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4C)n3)cc2s1
InChIInChI=1S/C21H18N4O3S2/c1-13-6-3-4-8-19(13)30(27,28)25-20-9-5-7-16(23-20)15-10-11-17-18(12-15)29-21(24-17)22-14(2)26/h3-12H,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyPHWOSYABDLHISI-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.43
Rot. Bonds5

About N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87267839) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID87267839
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4C)n3)cc2s1
InChIInChI=1S/C21H18N4O3S2/c1-13-6-3-4-8-19(13)30(27,28)25-20-9-5-7-16(23-20)15-10-11-17-18(12-15)29-21(24-17)22-14(2)26/h3-12H,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyPHWOSYABDLHISI-UHFFFAOYSA-N
XLogP4.43
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 87267839) is N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4C)n3)cc2s1.
What is the InChIKey of N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PHWOSYABDLHISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-6-3-4-8-19(13)30(27,28)25-20-9-5-7-16(23-20)15-10-11-17-18(12-15)29-21(24-17)22-14(2)26/h3-12H,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[(2-methylphenyl)sulfonylamino]-2-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87267839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).