N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C17H17FN2O3S2 — CID 100720431

IUPACN-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(F)cc3)ccc21
InChIInChI=1S/C17H17FN2O3S2/c1-20-15-9-8-14(11-16(15)24-17(20)21)25(22,23)19-10-2-3-12-4-6-13(18)7-5-12/h4-9,11,19H,2-3,10H2,1H3
InChIKeyVYXABNVFYFQKDI-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.65
Rot. Bonds6

About N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100720431) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100720431
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC NameN-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(F)cc3)ccc21
InChIInChI=1S/C17H17FN2O3S2/c1-20-15-9-8-14(11-16(15)24-17(20)21)25(22,23)19-10-2-3-12-4-6-13(18)7-5-12/h4-9,11,19H,2-3,10H2,1H3
InChIKeyVYXABNVFYFQKDI-UHFFFAOYSA-N
XLogP2.65
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720654
N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100717919
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721474
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-[(2-ethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719493
3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723207
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100720431) is N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(F)cc3)ccc21.
What is the InChIKey of N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is VYXABNVFYFQKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c1-20-15-9-8-14(11-16(15)24-17(20)21)25(22,23)19-10-2-3-12-4-6-13(18)7-5-12/h4-9,11,19H,2-3,10H2,1H3.
What are the key properties of N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 380.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100720431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).