N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C24H32N4O3S2 — CID 20936067

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C24H32N4O3S2/c1-19-18-32-23-9-8-21(16-22(23)26-24(19)29)33(30,31)25-10-5-11-27-12-14-28(15-13-27)17-20-6-3-2-4-7-20/h2-4,6-9,16,19,25H,5,10-15,17-18H2,1H3,(H,26,29)
InChIKeyGPBRMLHDIYWJCP-UHFFFAOYSA-N
MW488.68 g/mol
LogP2.85
Rot. Bonds8

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20936067) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20936067
Molecular FormulaC24H32N4O3S2
Molecular Weight488.68 g/mol
Exact Mass488.19
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C24H32N4O3S2/c1-19-18-32-23-9-8-21(16-22(23)26-24(19)29)33(30,31)25-10-5-11-27-12-14-28(15-13-27)17-20-6-3-2-4-7-20/h2-4,6-9,16,19,25H,5,10-15,17-18H2,1H3,(H,26,29)
InChIKeyGPBRMLHDIYWJCP-UHFFFAOYSA-N
XLogP2.85
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92765041
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936094
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256
N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935436
N-(2,5-difluorophenyl)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935302
3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935375
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935435
N-(furan-2-ylmethyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936052
3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
CID 95090534
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935406
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935301

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20936067) is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CSc2ccc(S(=O)(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is GPBRMLHDIYWJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-19-18-32-23-9-8-21(16-22(23)26-24(19)29)33(30,31)25-10-5-11-27-12-14-28(15-13-27)17-20-6-3-2-4-7-20/h2-4,6-9,16,19,25H,5,10-15,17-18H2,1H3,(H,26,29).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 488.68 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20936067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).