4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C35H35N3O5S — CID 133239372

IUPAC4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1
InChIInChI=1S/C35H35N3O5S/c39-34(21-18-27-16-19-29(20-17-27)44(41,42)38-24-8-12-28-11-4-5-13-30(28)38)37-25-33(43-32-15-7-6-14-31(32)37)35(40)36-23-22-26-9-2-1-3-10-26/h1-7,9-11,13-17,19-20,33H,8,12,18,21-25H2,(H,36,40)
InChIKeyUHTPLVKRZDLZSB-UHFFFAOYSA-N
MW609.75 g/mol
LogP4.91
Rot. Bonds9

About 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133239372) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133239372
Molecular FormulaC35H35N3O5S
Molecular Weight609.75 g/mol
Exact Mass609.23
IUPAC Name4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCc1ccccc1)C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1
InChIInChI=1S/C35H35N3O5S/c39-34(21-18-27-16-19-29(20-17-27)44(41,42)38-24-8-12-28-11-4-5-13-30(28)38)37-25-33(43-32-15-7-6-14-31(32)37)35(40)36-23-22-26-9-2-1-3-10-26/h1-7,9-11,13-17,19-20,33H,8,12,18,21-25H2,(H,36,40)
InChIKeyUHTPLVKRZDLZSB-UHFFFAOYSA-N
XLogP4.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050718
4-[3-[4-(dimethylsulfamoyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239350
4-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158870
4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133158862
N-benzyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239344
4-[1-(benzenesulfonyl)piperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159382
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
(2S)-4-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100798876
(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-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063347
(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800668
methyl 4-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239365

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133239372) is 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)C1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1.
What is the InChIKey of 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UHTPLVKRZDLZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O5S/c39-34(21-18-27-16-19-29(20-17-27)44(41,42)38-24-8-12-28-11-4-5-13-30(28)38)37-25-33(43-32-15-7-6-14-31(32)37)35(40)36-23-22-26-9-2-1-3-10-26/h1-7,9-11,13-17,19-20,33H,8,12,18,21-25H2,(H,36,40).
What are the key properties of 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133239372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).