2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C23H30N4O3S — CID 45106786

IUPAC2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)ccc2N1
InChIInChI=1S/C23H30N4O3S/c28-23-9-4-6-19-18-21(10-11-22(19)25-23)31(29,30)24-12-5-13-26-14-16-27(17-15-26)20-7-2-1-3-8-20/h1-3,7-8,10-11,18,24H,4-6,9,12-17H2,(H,25,28)
InChIKeyMQUBQUJDQPFFIT-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.45
Rot. Bonds7

About 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 45106786) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID45106786
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)ccc2N1
InChIInChI=1S/C23H30N4O3S/c28-23-9-4-6-19-18-21(10-11-22(19)25-23)31(29,30)24-12-5-13-26-14-16-27(17-15-26)20-7-2-1-3-8-20/h1-3,7-8,10-11,18,24H,4-6,9,12-17H2,(H,25,28)
InChIKeyMQUBQUJDQPFFIT-UHFFFAOYSA-N
XLogP2.45
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8843324
N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 42389495
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-(2-morpholin-4-ylethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8777856
N-[(2S)-4-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707499
4-N-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,4-disulfonamide
CID 55641989
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1H-quinoline-6-sulfonamide
CID 22576547
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 34266967
N-(3-carbazol-9-ylpropyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 154858696
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 45106786) is 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is O=C1CCCc2cc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)ccc2N1.
What is the InChIKey of 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is MQUBQUJDQPFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-23-9-4-6-19-18-21(10-11-22(19)25-23)31(29,30)24-12-5-13-26-14-16-27(17-15-26)20-7-2-1-3-8-20/h1-3,7-8,10-11,18,24H,4-6,9,12-17H2,(H,25,28).
What are the key properties of 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 442.59 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 45106786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).