2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide

C29H29N3O5S — CID 68508297

IUPAC2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
SMILESCCN(C(=O)C(Cc1ccc(N)c(OC)c1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C29H29N3O5S/c1-3-32(23-11-5-4-6-12-23)29(34)25(17-20-13-16-26(30)27(18-20)37-2)28(33)31-38(35,36)24-15-14-21-9-7-8-10-22(21)19-24/h4-16,18-19,25H,3,17,30H2,1-2H3,(H,31,33)
InChIKeyQXUOSVSIFCFNJJ-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.15
Rot. Bonds9

About 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide

2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide (PubChem CID 68508297) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide.

Molecular Properties

Compound Name2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
PubChem CID68508297
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
SMILESCCN(C(=O)C(Cc1ccc(N)c(OC)c1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C29H29N3O5S/c1-3-32(23-11-5-4-6-12-23)29(34)25(17-20-13-16-26(30)27(18-20)37-2)28(33)31-38(35,36)24-15-14-21-9-7-8-10-22(21)19-24/h4-16,18-19,25H,3,17,30H2,1-2H3,(H,31,33)
InChIKeyQXUOSVSIFCFNJJ-UHFFFAOYSA-N
XLogP4.15
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
CID 68507721
2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508393
N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenyl-2-[3-(4-phenylphenyl)prop-2-enyl]propanediamide
CID 68510321
(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 25155945
2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide
CID 68507620
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507266
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
CID 68510403
CID 68510403
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
The IUPAC name of 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide (CID 68508297) is 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide.
What is the SMILES notation for 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
The canonical SMILES for 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide is CCN(C(=O)C(Cc1ccc(N)c(OC)c1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
The InChIKey is QXUOSVSIFCFNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-3-32(23-11-5-4-6-12-23)29(34)25(17-20-13-16-26(30)27(18-20)37-2)28(33)31-38(35,36)24-15-14-21-9-7-8-10-22(21)19-24/h4-16,18-19,25H,3,17,30H2,1-2H3,(H,31,33).
What are the key properties of 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide?
2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide has a molecular weight of 531.63 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide is sourced from PubChem (CID 68508297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).