3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H16ClN3O5S2 — CID 100755120

IUPAC3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C21H16ClN3O5S2/c1-13-6-7-15(25(27)28)10-18(13)23-32(29,30)16-8-9-19-20(11-16)31-21(26)24(19)12-14-4-2-3-5-17(14)22/h2-11,23H,12H2,1H3
InChIKeyJLIHCLOWJBWWJR-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.78
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100755120) has the molecular formula C21H16ClN3O5S2 and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100755120
Molecular FormulaC21H16ClN3O5S2
Molecular Weight489.96 g/mol
Exact Mass489.02
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl
InChIInChI=1S/C21H16ClN3O5S2/c1-13-6-7-15(25(27)28)10-18(13)23-32(29,30)16-8-9-19-20(11-16)31-21(26)24(19)12-14-4-2-3-5-17(14)22/h2-11,23H,12H2,1H3
InChIKeyJLIHCLOWJBWWJR-UHFFFAOYSA-N
XLogP4.78
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725623
N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755131
2-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]-N-propan-2-ylbenzamide
CID 100754854
3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220460
3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190078
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756739
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate
CID 100755235
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757150
N-[5-chloro-2-(3-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756733

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100755120) is 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JLIHCLOWJBWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S2/c1-13-6-7-15(25(27)28)10-18(13)23-32(29,30)16-8-9-19-20(11-16)31-21(26)24(19)12-14-4-2-3-5-17(14)22/h2-11,23H,12H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 489.96 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100755120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).