(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H26ClN3O5S — CID 125063347

IUPAC(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN3O5S/c1-29(36(33,34)21-13-11-20(27)12-14-21)18-25(31)30-17-24(35-23-10-6-5-9-22(23)30)26(32)28-16-15-19-7-3-2-4-8-19/h2-14,24H,15-18H2,1H3,(H,28,32)/t24-/m1/s1
InChIKeyWQCMLARVZACHFA-XMMPIXPASA-N
MW528.03 g/mol
LogP3.11
Rot. Bonds8

About (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125063347) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125063347
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Name(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN3O5S/c1-29(36(33,34)21-13-11-20(27)12-14-21)18-25(31)30-17-24(35-23-10-6-5-9-22(23)30)26(32)28-16-15-19-7-3-2-4-8-19/h2-14,24H,15-18H2,1H3,(H,28,32)/t24-/m1/s1
InChIKeyWQCMLARVZACHFA-XMMPIXPASA-N
XLogP3.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062207
(2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100794334
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
4-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255029
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
(2R)-4-[2-[4-[benzyl(methyl)sulfamoyl]phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050799
(2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062777
4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260993
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790
(2R)-4-[2-[benzyl-(4-bromophenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063320

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125063347) is (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is WQCMLARVZACHFA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-29(36(33,34)21-13-11-20(27)12-14-21)18-25(31)30-17-24(35-23-10-6-5-9-22(23)30)26(32)28-16-15-19-7-3-2-4-8-19/h2-14,24H,15-18H2,1H3,(H,28,32)/t24-/m1/s1.
What are the key properties of (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 528.03 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125063347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).