N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C21H18N4O4S2 — CID 51354315

IUPACN-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIInChI=1S/C21H18N4O4S2/c1-13(26)23-21-24-19-8-3-14(10-20(19)30-21)15-9-16(12-22-11-15)25-31(27,28)18-6-4-17(29-2)5-7-18/h3-12,25H,1-2H3,(H,23,24,26)
InChIKeyOOTIQBRFCRKTAU-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.13
Rot. Bonds6

About N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354315) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354315
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIInChI=1S/C21H18N4O4S2/c1-13(26)23-21-24-19-8-3-14(10-20(19)30-21)15-9-16(12-22-11-15)25-31(27,28)18-6-4-17(29-2)5-7-18/h3-12,25H,1-2H3,(H,23,24,26)
InChIKeyOOTIQBRFCRKTAU-UHFFFAOYSA-N
XLogP4.13
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218
N-[6-[3-[(4-tert-butylphenyl)sulfonylamino]-4-methylphenyl]-1,3-benzothiazol-2-yl]acetamide
CID 89423683
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-3-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 134203780
N-[6-[[4-(trifluoromethyl)phenyl]sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 141164540
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
N-[6-(6-ethyl-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118721835
N-[6-[6-chloro-5-(methanesulfonamido)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623339
N-(5-bromo-3-pyridinyl)-4-methoxybenzenesulfonamide
CID 51354314
N-[6-(6-chloropyrazin-2-yl)-1,3-benzothiazol-2-yl]acetamide
CID 51354316

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354315) is N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1.
What is the InChIKey of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is OOTIQBRFCRKTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-13(26)23-21-24-19-8-3-14(10-20(19)30-21)15-9-16(12-22-11-15)25-31(27,28)18-6-4-17(29-2)5-7-18/h3-12,25H,1-2H3,(H,23,24,26).
What are the key properties of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).