(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone

C27H29N3O4S — CID 43924387

IUPAC(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
SMILESCS(=O)(=O)N1CC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C27H29N3O4S/c1-35(32,33)30-20-25(34-24-15-9-8-14-23(24)30)27(31)29-18-16-28(17-19-29)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,25-26H,16-20H2,1H3
InChIKeyAVZKESMSMJEISZ-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.15
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone (PubChem CID 43924387) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
PubChem CID43924387
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
SMILESCS(=O)(=O)N1CC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C27H29N3O4S/c1-35(32,33)30-20-25(34-24-15-9-8-14-23(24)30)27(31)29-18-16-28(17-19-29)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,25-26H,16-20H2,1H3
InChIKeyAVZKESMSMJEISZ-UHFFFAOYSA-N
XLogP3.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924391
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
(4-benzhydrylpiperazin-1-yl)-(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924392
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
(4-benzylpiperidin-1-yl)-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 92677414
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28633875
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43886008
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
(2R)-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490035
[(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 100858174
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491722

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone (CID 43924387) is (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone is CS(=O)(=O)N1CC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Oc2ccccc21.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
The InChIKey is AVZKESMSMJEISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-35(32,33)30-20-25(34-24-15-9-8-14-23(24)30)27(31)29-18-16-28(17-19-29)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,25-26H,16-20H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone has a molecular weight of 491.61 g/mol, XLogP of 3.15, 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)-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone is sourced from PubChem (CID 43924387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).