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

C34H35N3O6S — CID 133180010

IUPAC4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccccc1
InChIInChI=1S/C34H35N3O6S/c1-25-17-18-30(42-2)32(21-25)44(40,41)36(22-27-13-7-4-8-14-27)24-33(38)37-23-31(43-29-16-10-9-15-28(29)37)34(39)35-20-19-26-11-5-3-6-12-26/h3-18,21,31H,19-20,22-24H2,1-2H3,(H,35,39)
InChIKeyOQRPKSATVJEUIU-UHFFFAOYSA-N
MW613.74 g/mol
LogP4.35
Rot. Bonds11

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

4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133180010) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133180010
Molecular FormulaC34H35N3O6S
Molecular Weight613.74 g/mol
Exact Mass613.22
IUPAC Name4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccccc1
InChIInChI=1S/C34H35N3O6S/c1-25-17-18-30(42-2)32(21-25)44(40,41)36(22-27-13-7-4-8-14-27)24-33(38)37-23-31(43-29-16-10-9-15-28(29)37)34(39)35-20-19-26-11-5-3-6-12-26/h3-18,21,31H,19-20,22-24H2,1-2H3,(H,35,39)
InChIKeyOQRPKSATVJEUIU-UHFFFAOYSA-N
XLogP4.35
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.74
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009
(2R)-4-[2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049704
(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
(2S)-4-[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789937
(2R)-4-[2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050587
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790
(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
(2R)-4-[2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050625
4-[2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179893
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133180010) is 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CC(C(=O)NCCc2ccccc2)Oc2ccccc21)Cc1ccccc1.
What is the InChIKey of 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OQRPKSATVJEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-25-17-18-30(42-2)32(21-25)44(40,41)36(22-27-13-7-4-8-14-27)24-33(38)37-23-31(43-29-16-10-9-15-28(29)37)34(39)35-20-19-26-11-5-3-6-12-26/h3-18,21,31H,19-20,22-24H2,1-2H3,(H,35,39).
What are the key properties of 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 613.74 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133180010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).