(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H27Cl2N3O5S — CID 125050675

IUPAC(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H27Cl2N3O5S/c1-38(35,36)31(16-20-11-12-21(28)22(29)15-20)18-26(33)32-17-25(37-24-10-6-5-9-23(24)32)27(34)30-14-13-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16-18H2,1H3,(H,30,34)/t25-/m1/s1
InChIKeyXNDZVNOLDUQKFC-RUZDIDTESA-N
MW576.50 g/mol
LogP3.91
Rot. Bonds9

About (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050675) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125050675
Molecular FormulaC27H27Cl2N3O5S
Molecular Weight576.50 g/mol
Exact Mass575.10
IUPAC Name(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H27Cl2N3O5S/c1-38(35,36)31(16-20-11-12-21(28)22(29)15-20)18-26(33)32-17-25(37-24-10-6-5-9-23(24)32)27(34)30-14-13-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16-18H2,1H3,(H,30,34)/t25-/m1/s1
InChIKeyXNDZVNOLDUQKFC-RUZDIDTESA-N
XLogP3.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797551
(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-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063365
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
(2S)-4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100795093
4-[2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179981
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
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-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100794334
(2R)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062207
4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159355
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050675) is (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XNDZVNOLDUQKFC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-38(35,36)31(16-20-11-12-21(28)22(29)15-20)18-26(33)32-17-25(37-24-10-6-5-9-23(24)32)27(34)30-14-13-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16-18H2,1H3,(H,30,34)/t25-/m1/s1.
What are the key properties of (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 576.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).