N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide

C18H19FN2O3S2 — CID 18189914

IUPACN-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCSc2ccccc21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S2/c1-20(26(23,24)15-9-7-14(19)8-10-15)13-18(22)21-11-4-12-25-17-6-3-2-5-16(17)21/h2-3,5-10H,4,11-13H2,1H3
InChIKeyRYXSTUOTSQQSJE-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.98
Rot. Bonds4

About N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide

N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 18189914) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID18189914
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC NameN-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCSc2ccccc21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S2/c1-20(26(23,24)15-9-7-14(19)8-10-15)13-18(22)21-11-4-12-25-17-6-3-2-5-16(17)21/h2-3,5-10H,4,11-13H2,1H3
InChIKeyRYXSTUOTSQQSJE-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 18284496
N-[4-[[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 55590262
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
CID 17480588
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
N-[2-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55881140

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide (CID 18189914) is N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CC(=O)N1CCCSc2ccccc21)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is RYXSTUOTSQQSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-20(26(23,24)15-9-7-14(19)8-10-15)13-18(22)21-11-4-12-25-17-6-3-2-5-16(17)21/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 394.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 18189914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).