5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C23H29N3O3S2 — CID 53083701

IUPAC5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(CN4CCCCC4)cc3)cc21
InChIInChI=1S/C23H29N3O3S2/c1-18(27)26-14-5-15-30-23-11-10-21(16-22(23)26)31(28,29)24-20-8-6-19(7-9-20)17-25-12-3-2-4-13-25/h6-11,16,24H,2-5,12-15,17H2,1H3
InChIKeyBHVKSYZYCOSERI-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.32
Rot. Bonds5

About 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 53083701) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID53083701
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(CN4CCCCC4)cc3)cc21
InChIInChI=1S/C23H29N3O3S2/c1-18(27)26-14-5-15-30-23-11-10-21(16-22(23)26)31(28,29)24-20-8-6-19(7-9-20)17-25-12-3-2-4-13-25/h6-11,16,24H,2-5,12-15,17H2,1H3
InChIKeyBHVKSYZYCOSERI-UHFFFAOYSA-N
XLogP4.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
CID 46283531
4-acetyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283609
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927795

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 53083701) is 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3ccc(CN4CCCCC4)cc3)cc21.
What is the InChIKey of 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is BHVKSYZYCOSERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-18(27)26-14-5-15-30-23-11-10-21(16-22(23)26)31(28,29)24-20-8-6-19(7-9-20)17-25-12-3-2-4-13-25/h6-11,16,24H,2-5,12-15,17H2,1H3.
What are the key properties of 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 459.64 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 53083701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).