(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H24ClN3O6S — CID 124561409

IUPAC(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C26H24ClN3O6S/c27-18-9-11-19(12-10-18)37(33,34)30-17-24(36-23-8-4-3-7-22(23)30)25(31)28-21-6-2-1-5-20(21)26(32)29-13-15-35-16-14-29/h1-12,24H,13-17H2,(H,28,31)/t24-/m0/s1
InChIKeyYIYVDIBXQXFVNQ-DEOSSOPVSA-N
MW542.01 g/mol
LogP3.41
Rot. Bonds5

About (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 124561409) has the molecular formula C26H24ClN3O6S and a molecular weight of 542.01 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID124561409
Molecular FormulaC26H24ClN3O6S
Molecular Weight542.01 g/mol
Exact Mass541.11
IUPAC Name(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C26H24ClN3O6S/c27-18-9-11-19(12-10-18)37(33,34)30-17-24(36-23-8-4-3-7-22(23)30)25(31)28-21-6-2-1-5-20(21)26(32)29-13-15-35-16-14-29/h1-12,24H,13-17H2,(H,28,31)/t24-/m0/s1
InChIKeyYIYVDIBXQXFVNQ-DEOSSOPVSA-N
XLogP3.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28565406
(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054479
7-chloro-5-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925266
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92647076
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
(2R)-N-(3-chloro-2-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080886
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
ethyl 2-[[(2R)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080852
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2S)-N-(2,3-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178500

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 124561409) is (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YIYVDIBXQXFVNQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClN3O6S/c27-18-9-11-19(12-10-18)37(33,34)30-17-24(36-23-8-4-3-7-22(23)30)25(31)28-21-6-2-1-5-20(21)26(32)29-13-15-35-16-14-29/h1-12,24H,13-17H2,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 542.01 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 124561409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).