(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone

C28H31N3O4S — CID 43924391

IUPAC(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C28H31N3O4S/c1-36(33,34)31-17-16-26(35-25-15-9-8-14-24(25)31)28(32)30-20-18-29(19-21-30)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,26-27H,16-21H2,1H3
InChIKeyNKHGXOXDFHHXEN-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.54
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone (PubChem CID 43924391) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
PubChem CID43924391
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C28H31N3O4S/c1-36(33,34)31-17-16-26(35-25-15-9-8-14-24(25)31)28(32)30-20-18-29(19-21-30)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,26-27H,16-21H2,1H3
InChIKeyNKHGXOXDFHHXEN-UHFFFAOYSA-N
XLogP3.54
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43924387
(4-benzhydrylpiperazin-1-yl)-(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924392
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924149
[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone
CID 93491061
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43922385
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
(2S)-N-(2-methyl-6-propan-2-ylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94008892
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone (CID 43924391) is (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
The InChIKey is NKHGXOXDFHHXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-36(33,34)31-17-16-26(35-25-15-9-8-14-24(25)31)28(32)30-20-18-29(19-21-30)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,26-27H,16-21H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone has a molecular weight of 505.64 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone is sourced from PubChem (CID 43924391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).