[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone

C23H27N3O5S2 — CID 4276212

IUPAC[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27N3O5S2/c1-17-7-8-21(30-2)20(15-17)24-23-26(9-4-14-32-23)22(27)18-5-3-6-19(16-18)33(28,29)25-10-12-31-13-11-25/h3,5-8,15-16H,4,9-14H2,1-2H3/b24-23-
InChIKeyKBWVYAMWXMHMBX-VHXPQNKSSA-N
MW489.62 g/mol
LogP3.29
Rot. Bonds5

About [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone

[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 4276212) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID4276212
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27N3O5S2/c1-17-7-8-21(30-2)20(15-17)24-23-26(9-4-14-32-23)22(27)18-5-3-6-19(16-18)33(28,29)25-10-12-31-13-11-25/h3,5-8,15-16H,4,9-14H2,1-2H3/b24-23-
InChIKeyKBWVYAMWXMHMBX-VHXPQNKSSA-N
XLogP3.29
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 8781045
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3380810
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 8868752
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871
4-methoxy-3-morpholin-4-ylsulfonyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5058872
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
(3,3-dimethylmorpholin-4-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 110353758
3-(dimethylsulfamoyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 5029544
4-(3-isothiocyanato-4-methoxyphenyl)sulfonylmorpholine
CID 86665423

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (CID 4276212) is [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is KBWVYAMWXMHMBX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-17-7-8-21(30-2)20(15-17)24-23-26(9-4-14-32-23)22(27)18-5-3-6-19(16-18)33(28,29)25-10-12-31-13-11-25/h3,5-8,15-16H,4,9-14H2,1-2H3/b24-23-.
What are the key properties of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 489.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 4276212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).