5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C19H23N3O5S3 — CID 53083630

IUPAC5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21
InChIInChI=1S/C19H23N3O5S3/c1-14(23)22-11-2-12-28-19-8-7-17(13-18(19)22)30(26,27)21-10-9-15-3-5-16(6-4-15)29(20,24)25/h3-8,13,21H,2,9-12H2,1H3,(H2,20,24,25)
InChIKeyKWVRGCMVBRAMJS-UHFFFAOYSA-N
MW469.61 g/mol
LogP1.70
Rot. Bonds6

About 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 53083630) has the molecular formula C19H23N3O5S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID53083630
Molecular FormulaC19H23N3O5S3
Molecular Weight469.61 g/mol
Exact Mass469.08
IUPAC Name5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21
InChIInChI=1S/C19H23N3O5S3/c1-14(23)22-11-2-12-28-19-8-7-17(13-18(19)22)30(26,27)21-10-9-15-3-5-16(6-4-15)29(20,24)25/h3-8,13,21H,2,9-12H2,1H3,(H2,20,24,25)
InChIKeyKWVRGCMVBRAMJS-UHFFFAOYSA-N
XLogP1.70
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549929
5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083707
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
1-acetyl-N-[2-(4-aminophenyl)ethyl]-3,4-dihydro-2H-quinoline-7-sulfonamide;hydrochloride
CID 120715780
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 53083630) is 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC(=O)N1CCCSc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21.
What is the InChIKey of 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is KWVRGCMVBRAMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S3/c1-14(23)22-11-2-12-28-19-8-7-17(13-18(19)22)30(26,27)21-10-9-15-3-5-16(6-4-15)29(20,24)25/h3-8,13,21H,2,9-12H2,1H3,(H2,20,24,25).
What are the key properties of 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 469.61 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 53083630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).