3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide

C14H10ClN3O5S2 — CID 75534001

IUPAC3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)sc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O5S2/c1-7-10(15)5-9(6-12(7)18(20)21)25(22,23)17-8-2-3-11-13(4-8)24-14(19)16-11/h2-6,17H,1H3,(H,16,19)
InChIKeyPGCDLKPPVDDVQG-UHFFFAOYSA-N
MW399.84 g/mol
LogP3.26
Rot. Bonds4

About 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide

3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 75534001) has the molecular formula C14H10ClN3O5S2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID75534001
Molecular FormulaC14H10ClN3O5S2
Molecular Weight399.84 g/mol
Exact Mass398.98
IUPAC Name3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)sc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O5S2/c1-7-10(15)5-9(6-12(7)18(20)21)25(22,23)17-8-2-3-11-13(4-8)24-14(19)16-11/h2-6,17H,1H3,(H,16,19)
InChIKeyPGCDLKPPVDDVQG-UHFFFAOYSA-N
XLogP3.26
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
N-(3-nitrophenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 46506200
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
N-(3-fluoro-4-methylphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
CID 5207630
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 60587241
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
3-chloro-4-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 38892727

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 75534001) is 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)sc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is PGCDLKPPVDDVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5S2/c1-7-10(15)5-9(6-12(7)18(20)21)25(22,23)17-8-2-3-11-13(4-8)24-14(19)16-11/h2-6,17H,1H3,(H,16,19).
What are the key properties of 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide?
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 399.84 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 75534001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).