N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H33N3O6S — CID 133180009

IUPACN-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC(C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccccc1
InChIInChI=1S/C33H33N3O6S/c1-24-17-18-29(41-2)31(19-24)43(39,40)35(21-26-13-7-4-8-14-26)23-32(37)36-22-30(42-28-16-10-9-15-27(28)36)33(38)34-20-25-11-5-3-6-12-25/h3-19,30H,20-23H2,1-2H3,(H,34,38)
InChIKeyLMNWNHZWIUYVTR-UHFFFAOYSA-N
MW599.71 g/mol
LogP4.31
Rot. Bonds10

About N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133180009) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133180009
Molecular FormulaC33H33N3O6S
Molecular Weight599.71 g/mol
Exact Mass599.21
IUPAC NameN-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC(C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccccc1
InChIInChI=1S/C33H33N3O6S/c1-24-17-18-29(41-2)31(19-24)43(39,40)35(21-26-13-7-4-8-14-26)23-32(37)36-22-30(42-28-16-10-9-15-27(28)36)33(38)34-20-25-11-5-3-6-12-25/h3-19,30H,20-23H2,1-2H3,(H,34,38)
InChIKeyLMNWNHZWIUYVTR-UHFFFAOYSA-N
XLogP4.31
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
N-benzyl-4-[2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180014
N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159277
(2S)-N-benzyl-4-[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797020
(2R)-N-benzyl-4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061956
N-benzyl-4-[2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255069
(2R)-N-benzyl-4-[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048039
(2R)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062286
(2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793265
(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062277
(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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133180009) is N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC(C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LMNWNHZWIUYVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-24-17-18-29(41-2)31(19-24)43(39,40)35(21-26-13-7-4-8-14-26)23-32(37)36-22-30(42-28-16-10-9-15-27(28)36)33(38)34-20-25-11-5-3-6-12-25/h3-19,30H,20-23H2,1-2H3,(H,34,38).
What are the key properties of N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133180009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).