(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H28ClN3O5S — CID 98054479

IUPAC(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C28H28ClN3O5S/c29-19-14-16-21(17-15-19)38(35,36)32-18-26(37-25-13-7-6-12-24(25)32)28(34)31-23-11-5-4-10-22(23)27(33)30-20-8-2-1-3-9-20/h4-7,10-17,20,26H,1-3,8-9,18H2,(H,30,33)(H,31,34)/t26-/m1/s1
InChIKeyHHRIDZMPJNEJIQ-AREMUKBSSA-N
MW554.07 g/mol
LogP5.00
Rot. Bonds6

About (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98054479) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98054479
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C28H28ClN3O5S/c29-19-14-16-21(17-15-19)38(35,36)32-18-26(37-25-13-7-6-12-24(25)32)28(34)31-23-11-5-4-10-22(23)27(33)30-20-8-2-1-3-9-20/h4-7,10-17,20,26H,1-3,8-9,18H2,(H,30,33)(H,31,34)/t26-/m1/s1
InChIKeyHHRIDZMPJNEJIQ-AREMUKBSSA-N
XLogP5.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124561409
(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
1-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133189442
(2R)-4-(benzenesulfonyl)-6-chloro-N-cyclopentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080309
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
4-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886163
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054723
(2S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124785527
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98054479) is (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HHRIDZMPJNEJIQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c29-19-14-16-21(17-15-19)38(35,36)32-18-26(37-25-13-7-6-12-24(25)32)28(34)31-23-11-5-4-10-22(23)27(33)30-20-8-2-1-3-9-20/h4-7,10-17,20,26H,1-3,8-9,18H2,(H,30,33)(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 554.07 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98054479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).