7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H25N3O3S — CID 46282041

IUPAC7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1
InChIInChI=1S/C21H25N3O3S/c25-21-8-4-7-18-15-19(9-10-20(18)22-21)28(26,27)24-13-11-23(12-14-24)16-17-5-2-1-3-6-17/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,22,25)
InChIKeyHKUSNFIOYRSIEP-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.47
Rot. Bonds4

About 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 46282041) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID46282041
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1
InChIInChI=1S/C21H25N3O3S/c25-21-8-4-7-18-15-19(9-10-20(18)22-21)28(26,27)24-13-11-23(12-14-24)16-17-5-2-1-3-6-17/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,22,25)
InChIKeyHKUSNFIOYRSIEP-UHFFFAOYSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92707486
ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 46282016
2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-1,4-diazepan-1-yl]benzonitrile
CID 112845305
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
(3R)-5-(4-benzylpiperazin-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186077
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 119974817
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 92723457
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126767108

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 46282041) is 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc2N1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is HKUSNFIOYRSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21-8-4-7-18-15-19(9-10-20(18)22-21)28(26,27)24-13-11-23(12-14-24)16-17-5-2-1-3-6-17/h1-3,5-6,9-10,15H,4,7-8,11-14,16H2,(H,22,25).
What are the key properties of 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 399.52 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 46282041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).