N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H25Cl2N3O5S — CID 133159257

IUPACN-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC(=O)N1CC(C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N3O5S/c1-2-30(37(34,35)24-14-19(27)12-13-20(24)28)17-25(32)31-16-23(36-22-11-7-6-10-21(22)31)26(33)29-15-18-8-4-3-5-9-18/h3-14,23H,2,15-17H2,1H3,(H,29,33)
InChIKeyBVKZLMINPHSIGS-UHFFFAOYSA-N
MW562.48 g/mol
LogP4.11
Rot. Bonds8

About N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159257) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159257
Molecular FormulaC26H25Cl2N3O5S
Molecular Weight562.48 g/mol
Exact Mass561.09
IUPAC NameN-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC(=O)N1CC(C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H25Cl2N3O5S/c1-2-30(37(34,35)24-14-19(27)12-13-20(24)28)17-25(32)31-16-23(36-22-11-7-6-10-21(22)31)26(33)29-15-18-8-4-3-5-9-18/h3-14,23H,2,15-17H2,1H3,(H,29,33)
InChIKeyBVKZLMINPHSIGS-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-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

(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
methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179901
(2S)-N-benzyl-4-[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793356
(2S)-N-benzyl-4-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100795308
(2R)-N-benzyl-4-[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062857
N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179960
(2R)-N-benzyl-4-[2-[ethylsulfonyl(methyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061914
(2R)-N-benzyl-4-[2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061911
(2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100792122
N-benzyl-4-[2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255069
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159257) is N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCN(CC(=O)N1CC(C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BVKZLMINPHSIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-2-30(37(34,35)24-14-19(27)12-13-20(24)28)17-25(32)31-16-23(36-22-11-7-6-10-21(22)31)26(33)29-15-18-8-4-3-5-9-18/h3-14,23H,2,15-17H2,1H3,(H,29,33).
What are the key properties of N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 562.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).