4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one

C20H23ClN4O4S — CID 118023066

IUPAC4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC2CN(S(=O)(=O)c3cccc(Cl)c3)c3cc(N)ccc3O2)CC1=O
InChIInChI=1S/C20H23ClN4O4S/c1-23-7-8-24(13-20(23)26)11-16-12-25(18-10-15(22)5-6-19(18)29-16)30(27,28)17-4-2-3-14(21)9-17/h2-6,9-10,16H,7-8,11-13,22H2,1H3
InChIKeyWOAJJBIBTWQAAL-UHFFFAOYSA-N
MW450.95 g/mol
LogP1.65
Rot. Bonds4

About 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one

4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one (PubChem CID 118023066) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one
PubChem CID118023066
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one
SMILESCN1CCN(CC2CN(S(=O)(=O)c3cccc(Cl)c3)c3cc(N)ccc3O2)CC1=O
InChIInChI=1S/C20H23ClN4O4S/c1-23-7-8-24(13-20(23)26)11-16-12-25(18-10-15(22)5-6-19(18)29-16)30(27,28)17-4-2-3-14(21)9-17/h2-6,9-10,16H,7-8,11-13,22H2,1H3
InChIKeyWOAJJBIBTWQAAL-UHFFFAOYSA-N
XLogP1.65
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one (CID 118023066) is 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one is CN1CCN(CC2CN(S(=O)(=O)c3cccc(Cl)c3)c3cc(N)ccc3O2)CC1=O.
What is the InChIKey of 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one?
The InChIKey is WOAJJBIBTWQAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-23-7-8-24(13-20(23)26)11-16-12-25(18-10-15(22)5-6-19(18)29-16)30(27,28)17-4-2-3-14(21)9-17/h2-6,9-10,16H,7-8,11-13,22H2,1H3.
What are the key properties of 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one?
4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one has a molecular weight of 450.95 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 118023066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).