N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide

C15H12FN3O4S2 — CID 9189911

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S2/c1-18(9-15-17-12-4-2-3-5-14(12)24-15)25(22,23)10-6-7-11(16)13(8-10)19(20)21/h2-8H,9H2,1H3
InChIKeyVIXQTJAWGVLNCT-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.16
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide

N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9189911) has the molecular formula C15H12FN3O4S2 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9189911
Molecular FormulaC15H12FN3O4S2
Molecular Weight381.41 g/mol
Exact Mass381.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O4S2/c1-18(9-15-17-12-4-2-3-5-14(12)24-15)25(22,23)10-6-7-11(16)13(8-10)19(20)21/h2-8H,9H2,1H3
InChIKeyVIXQTJAWGVLNCT-UHFFFAOYSA-N
XLogP3.16
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
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

N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24549977
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 9277503
N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide (CID 9189911) is N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide is CN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is VIXQTJAWGVLNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S2/c1-18(9-15-17-12-4-2-3-5-14(12)24-15)25(22,23)10-6-7-11(16)13(8-10)19(20)21/h2-8H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 381.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9189911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).