5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C18H22N2O4S2 — CID 53083707

IUPAC5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)NCCCc3ccco3)cc21
InChIInChI=1S/C18H22N2O4S2/c1-14(21)20-10-4-12-25-18-8-7-16(13-17(18)20)26(22,23)19-9-2-5-15-6-3-11-24-15/h3,6-8,11,13,19H,2,4-5,9-10,12H2,1H3
InChIKeyBEUGCQUWGARPOH-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.04
Rot. Bonds6

About 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 53083707) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID53083707
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)NCCCc3ccco3)cc21
InChIInChI=1S/C18H22N2O4S2/c1-14(21)20-10-4-12-25-18-8-7-16(13-17(18)20)26(22,23)19-9-2-5-15-6-3-11-24-15/h3,6-8,11,13,19H,2,4-5,9-10,12H2,1H3
InChIKeyBEUGCQUWGARPOH-UHFFFAOYSA-N
XLogP3.04
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549929
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
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
5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 53083707) is 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC(=O)N1CCCSc2ccc(S(=O)(=O)NCCCc3ccco3)cc21.
What is the InChIKey of 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is BEUGCQUWGARPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-14(21)20-10-4-12-25-18-8-7-16(13-17(18)20)26(22,23)19-9-2-5-15-6-3-11-24-15/h3,6-8,11,13,19H,2,4-5,9-10,12H2,1H3.
What are the key properties of 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 394.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[3-(furan-2-yl)propyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 53083707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).