[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C21H24ClN3O5S — CID 93491702

IUPAC[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)CC2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-29-17-6-4-16(5-7-17)23-9-11-24(12-10-23)21(26)20-14-25(31(2,27)28)18-13-15(22)3-8-19(18)30-20/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m1/s1
InChIKeyIFWYJFZAHIPNSW-HXUWFJFHSA-N
MW465.96 g/mol
LogP2.22
Rot. Bonds4

About [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 93491702) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID93491702
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)CC2)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-29-17-6-4-16(5-7-17)23-9-11-24(12-10-23)21(26)20-14-25(31(2,27)28)18-13-15(22)3-8-19(18)30-20/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m1/s1
InChIKeyIFWYJFZAHIPNSW-HXUWFJFHSA-N
XLogP2.22
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43922385
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 28634225
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
(2S)-6-chloro-4-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28572068
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491722
[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491723
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924149
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43924497
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 93491702) is [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)CC2)cc1.
What is the InChIKey of [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is IFWYJFZAHIPNSW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-29-17-6-4-16(5-7-17)23-9-11-24(12-10-23)21(26)20-14-25(31(2,27)28)18-13-15(22)3-8-19(18)30-20/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 465.96 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 93491702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).