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

C21H25N3O3S2 — CID 20927795

IUPAC4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)Nc3ccc(CN4CCCCC4)cc3)cc2N1
InChIInChI=1S/C21H25N3O3S2/c25-21-10-13-28-20-9-8-18(14-19(20)22-21)29(26,27)23-17-6-4-16(5-7-17)15-24-11-2-1-3-12-24/h4-9,14,23H,1-3,10-13,15H2,(H,22,25)
InChIKeyPKUSVFUXAQXQJF-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.91
Rot. Bonds5

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

4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927795) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927795
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)Nc3ccc(CN4CCCCC4)cc3)cc2N1
InChIInChI=1S/C21H25N3O3S2/c25-21-10-13-28-20-9-8-18(14-19(20)22-21)29(26,27)23-17-6-4-16(5-7-17)15-24-11-2-1-3-12-24/h4-9,14,23H,1-3,10-13,15H2,(H,22,25)
InChIKeyPKUSVFUXAQXQJF-UHFFFAOYSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927795) is 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(CN4CCCCC4)cc3)cc2N1.
What is the InChIKey of 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is PKUSVFUXAQXQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c25-21-10-13-28-20-9-8-18(14-19(20)22-21)29(26,27)23-17-6-4-16(5-7-17)15-24-11-2-1-3-12-24/h4-9,14,23H,1-3,10-13,15H2,(H,22,25).
What are the key properties of 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 431.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).