3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide

C20H24N2O3S2 — CID 17480588

IUPAC3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCSc3ccccc32)c1
InChIInChI=1S/C20H24N2O3S2/c1-3-21(4-2)27(24,25)17-10-7-9-16(15-17)20(23)22-13-8-14-26-19-12-6-5-11-18(19)22/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3
InChIKeyFRUTTWYCLHZQJQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.86
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide

3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide (PubChem CID 17480588) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
PubChem CID17480588
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCSc3ccccc32)c1
InChIInChI=1S/C20H24N2O3S2/c1-3-21(4-2)27(24,25)17-10-7-9-16(15-17)20(23)22-13-8-14-26-19-12-6-5-11-18(19)22/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3
InChIKeyFRUTTWYCLHZQJQ-UHFFFAOYSA-N
XLogP3.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
N-cyclopropyl-3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)benzenesulfonamide
CID 55359967
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
N,N-dimethyl-3-[2-(2-phenylethylimino)-1,3-thiazinane-3-carbonyl]benzenesulfonamide
CID 2574584
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 26004710
3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
CID 119416501
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
N-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 18189914
2-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-N,N-diethyl-1-methylbenzimidazole-5-sulfonamide
CID 55342404
(3-chloro-4-iodophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 103221344

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide (CID 17480588) is 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCCSc3ccccc32)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide?
The InChIKey is FRUTTWYCLHZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-3-21(4-2)27(24,25)17-10-7-9-16(15-17)20(23)22-13-8-14-26-19-12-6-5-11-18(19)22/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide?
3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide has a molecular weight of 404.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 17480588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).