(2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H25Cl2N3O5S — CID 100794334

IUPAC(2S)-4-[2-[(2,5-dichlorophenyl)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)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N3O5S/c1-30(37(34,35)24-15-19(27)11-12-20(24)28)17-25(32)31-16-23(36-22-10-6-5-9-21(22)31)26(33)29-14-13-18-7-3-2-4-8-18/h2-12,15,23H,13-14,16-17H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyHCQHJSGESVJNAE-QHCPKHFHSA-N
MW562.48 g/mol
LogP3.77
Rot. Bonds8

About (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100794334) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100794334
Molecular FormulaC26H25Cl2N3O5S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC Name(2S)-4-[2-[(2,5-dichlorophenyl)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)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N3O5S/c1-30(37(34,35)24-15-19(27)11-12-20(24)28)17-25(32)31-16-23(36-22-10-6-5-9-21(22)31)26(33)29-14-13-18-7-3-2-4-8-18/h2-12,15,23H,13-14,16-17H2,1H3,(H,29,33)/t23-/m0/s1
InChIKeyHCQHJSGESVJNAE-QHCPKHFHSA-N
XLogP3.77
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 53.77
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
(2R)-4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
4-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255029
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159257
methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179901
(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050675
(2R)-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062777
(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)-4-[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050371
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100794334) is (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[(2,5-dichlorophenyl)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)c1cc(Cl)ccc1Cl.
What is the InChIKey of (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HCQHJSGESVJNAE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-30(37(34,35)24-15-19(27)11-12-20(24)28)17-25(32)31-16-23(36-22-10-6-5-9-21(22)31)26(33)29-14-13-18-7-3-2-4-8-18/h2-12,15,23H,13-14,16-17H2,1H3,(H,29,33)/t23-/m0/s1.
What are the key properties of (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 562.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100794334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).