5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C21H26N2O5S2 — CID 53083633

IUPAC5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c1
InChIInChI=1S/C21H26N2O5S2/c1-4-27-16-7-9-20(28-5-2)18(13-16)22-30(25,26)17-8-10-21-19(14-17)23(15(3)24)11-6-12-29-21/h7-10,13-14,22H,4-6,11-12H2,1-3H3
InChIKeySHWZGWYFKAXFFO-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.13
Rot. Bonds7

About 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 53083633) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID53083633
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c1
InChIInChI=1S/C21H26N2O5S2/c1-4-27-16-7-9-20(28-5-2)18(13-16)22-30(25,26)17-8-10-21-19(14-17)23(15(3)24)11-6-12-29-21/h7-10,13-14,22H,4-6,11-12H2,1-3H3
InChIKeySHWZGWYFKAXFFO-UHFFFAOYSA-N
XLogP4.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[6-[(2,5-diethoxyphenyl)sulfamoyl]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917582
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
CID 46283531
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15996803
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
4-acetyl-N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283610
4-acetyl-N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283528

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 53083633) is 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c1.
What is the InChIKey of 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is SHWZGWYFKAXFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-4-27-16-7-9-20(28-5-2)18(13-16)22-30(25,26)17-8-10-21-19(14-17)23(15(3)24)11-6-12-29-21/h7-10,13-14,22H,4-6,11-12H2,1-3H3.
What are the key properties of 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 450.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 53083633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).