(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H29N3O5S — CID 98054194

IUPAC(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C31H29N3O5S/c35-30(32-20-19-23-11-3-1-4-12-23)25-15-7-8-16-26(25)33-31(36)29-21-34(27-17-9-10-18-28(27)39-29)40(37,38)22-24-13-5-2-6-14-24/h1-18,29H,19-22H2,(H,32,35)(H,33,36)/t29-/m1/s1
InChIKeyWBZYUDHHEIDTNJ-GDLZYMKVSA-N
MW555.66 g/mol
LogP4.40
Rot. Bonds9

About (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 98054194) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID98054194
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Name(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C31H29N3O5S/c35-30(32-20-19-23-11-3-1-4-12-23)25-15-7-8-16-26(25)33-31(36)29-21-34(27-17-9-10-18-28(27)39-29)40(37,38)22-24-13-5-2-6-14-24/h1-18,29H,19-22H2,(H,32,35)(H,33,36)/t29-/m1/s1
InChIKeyWBZYUDHHEIDTNJ-GDLZYMKVSA-N
XLogP4.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923555
methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
CID 98054372
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
6-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43910227
N-(2-phenylethyl)-2-[[4-(piperidin-1-ylsulfonylmethyl)benzoyl]amino]benzamide
CID 46763665
(2R)-4-benzylsulfonyl-N-[(1R)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92674048

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 98054194) is (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WBZYUDHHEIDTNJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29N3O5S/c35-30(32-20-19-23-11-3-1-4-12-23)25-15-7-8-16-26(25)33-31(36)29-21-34(27-17-9-10-18-28(27)39-29)40(37,38)22-24-13-5-2-6-14-24/h1-18,29H,19-22H2,(H,32,35)(H,33,36)/t29-/m1/s1.
What are the key properties of (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98054194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).