3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide

C34H34N4O6S — CID 23444646

IUPAC3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)Cc2ccccc2)c(Nc2nc3ccc(CNS(=O)(=O)c4ccccc4)c(C)c3c(=O)o2)c1
InChIInChI=1S/C34H34N4O6S/c1-23-26(21-35-45(41,42)28-12-8-5-9-13-28)15-18-29-32(23)33(40)44-34(36-29)37-30-20-27(43-3)17-14-25(30)16-19-31(39)38(2)22-24-10-6-4-7-11-24/h4-15,17-18,20,35H,16,19,21-22H2,1-3H3,(H,36,37)
InChIKeyFJCALLQFXCRMKA-UHFFFAOYSA-N
MW626.74 g/mol
LogP5.32
Rot. Bonds12

About 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide

3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide (PubChem CID 23444646) has the molecular formula C34H34N4O6S and a molecular weight of 626.74 g/mol. Its IUPAC name is 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide
PubChem CID23444646
Molecular FormulaC34H34N4O6S
Molecular Weight626.74 g/mol
Exact Mass626.22
IUPAC Name3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide
SMILESCOc1ccc(CCC(=O)N(C)Cc2ccccc2)c(Nc2nc3ccc(CNS(=O)(=O)c4ccccc4)c(C)c3c(=O)o2)c1
InChIInChI=1S/C34H34N4O6S/c1-23-26(21-35-45(41,42)28-12-8-5-9-13-28)15-18-29-32(23)33(40)44-34(36-29)37-30-20-27(43-3)17-14-25(30)16-19-31(39)38(2)22-24-10-6-4-7-11-24/h4-15,17-18,20,35H,16,19,21-22H2,1-3H3,(H,36,37)
InChIKeyFJCALLQFXCRMKA-UHFFFAOYSA-N
XLogP5.32
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide?
The IUPAC name of 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide (CID 23444646) is 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide.
What is the SMILES notation for 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide?
The canonical SMILES for 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide is COc1ccc(CCC(=O)N(C)Cc2ccccc2)c(Nc2nc3ccc(CNS(=O)(=O)c4ccccc4)c(C)c3c(=O)o2)c1.
What is the InChIKey of 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide?
The InChIKey is FJCALLQFXCRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6S/c1-23-26(21-35-45(41,42)28-12-8-5-9-13-28)15-18-29-32(23)33(40)44-34(36-29)37-30-20-27(43-3)17-14-25(30)16-19-31(39)38(2)22-24-10-6-4-7-11-24/h4-15,17-18,20,35H,16,19,21-22H2,1-3H3,(H,36,37).
What are the key properties of 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide?
3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide has a molecular weight of 626.74 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-(benzenesulfonamidomethyl)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxyphenyl]-N-benzyl-N-methylpropanamide is sourced from PubChem (CID 23444646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).