6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H24ClN3O5S — CID 43885421

IUPAC6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H24ClN3O5S/c1-27(23,24)21-12-16(26-15-4-3-13(18)11-14(15)21)17(22)19-5-2-6-20-7-9-25-10-8-20/h3-4,11,16H,2,5-10,12H2,1H3,(H,19,22)
InChIKeyOBWOYKYUVCGLDR-UHFFFAOYSA-N
MW417.92 g/mol
LogP0.71
Rot. Bonds6

About 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43885421) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43885421
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Name6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H24ClN3O5S/c1-27(23,24)21-12-16(26-15-4-3-13(18)11-14(15)21)17(22)19-5-2-6-20-7-9-25-10-8-20/h3-4,11,16H,2,5-10,12H2,1H3,(H,19,22)
InChIKeyOBWOYKYUVCGLDR-UHFFFAOYSA-N
XLogP0.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28632153
7-chloro-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925949
(2S)-6-chloro-4-methylsulfonyl-N-(3-piperidin-1-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672811
(2R)-6-methyl-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38103400
(2R)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677215
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378882
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
(2S)-6-chloro-N-[3-(3-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92685720
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43885421) is 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OBWOYKYUVCGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-27(23,24)21-12-16(26-15-4-3-13(18)11-14(15)21)17(22)19-5-2-6-20-7-9-25-10-8-20/h3-4,11,16H,2,5-10,12H2,1H3,(H,19,22).
What are the key properties of 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43885421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).