2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide

C16H19FN2O2S2 — CID 47093271

IUPAC2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C16H19FN2O2S2/c1-11-6-7-12(17)15(10-11)23(20,21)18-9-8-16-19-13-4-2-3-5-14(13)22-16/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyJLKRBVPRPGOLLZ-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.99
Rot. Bonds5

About 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide

2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 47093271) has the molecular formula C16H19FN2O2S2 and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID47093271
Molecular FormulaC16H19FN2O2S2
Molecular Weight354.47 g/mol
Exact Mass354.09
IUPAC Name2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C16H19FN2O2S2/c1-11-6-7-12(17)15(10-11)23(20,21)18-9-8-16-19-13-4-2-3-5-14(13)22-16/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyJLKRBVPRPGOLLZ-UHFFFAOYSA-N
XLogP2.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 94282036
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 30254375
3,5-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,2-oxazole-4-sulfonamide
CID 122564218
3-methyl-4-nitro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 133415389
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
2-fluoro-5-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47031499
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
2-fluoro-5-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794247
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201612
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide (CID 47093271) is 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)NCCc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is JLKRBVPRPGOLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S2/c1-11-6-7-12(17)15(10-11)23(20,21)18-9-8-16-19-13-4-2-3-5-14(13)22-16/h6-7,10,18H,2-5,8-9H2,1H3.
What are the key properties of 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide?
2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 354.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 47093271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).