(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H30BrN3O5S — CID 125063320

IUPAC(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
InChIInChI=1S/C32H30BrN3O5S/c33-26-15-17-27(18-16-26)42(39,40)35(21-25-11-5-2-6-12-25)23-31(37)36-22-30(41-29-14-8-7-13-28(29)36)32(38)34-20-19-24-9-3-1-4-10-24/h1-18,30H,19-23H2,(H,34,38)/t30-/m1/s1
InChIKeyVINJUKQPLZDLQI-SSEXGKCCSA-N
MW648.58 g/mol
LogP4.79
Rot. Bonds10

About (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125063320) has the molecular formula C32H30BrN3O5S and a molecular weight of 648.58 g/mol. Its IUPAC name is (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125063320
Molecular FormulaC32H30BrN3O5S
Molecular Weight648.58 g/mol
Exact Mass647.11
IUPAC Name(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1
InChIInChI=1S/C32H30BrN3O5S/c33-26-15-17-27(18-16-26)42(39,40)35(21-25-11-5-2-6-12-25)23-31(37)36-22-30(41-29-14-8-7-13-28(29)36)32(38)34-20-19-24-9-3-1-4-10-24/h1-18,30H,19-23H2,(H,34,38)/t30-/m1/s1
InChIKeyVINJUKQPLZDLQI-SSEXGKCCSA-N
XLogP4.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-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

4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179914
(2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100794067
4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260993
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
(2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061911
(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062277
4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179893
(2S)-4-[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100790842
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125063320) is (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VINJUKQPLZDLQI-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H30BrN3O5S/c33-26-15-17-27(18-16-26)42(39,40)35(21-25-11-5-2-6-12-25)23-31(37)36-22-30(41-29-14-8-7-13-28(29)36)32(38)34-20-19-24-9-3-1-4-10-24/h1-18,30H,19-23H2,(H,34,38)/t30-/m1/s1.
What are the key properties of (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 648.58 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125063320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).