3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide

C29H35N3O6S — CID 131988304

IUPAC3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CCCCC(=O)NS(=O)(=O)c2ccccn2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C29H35N3O6S/c1-22-25(37-2)20-24(21-26(22)38-3)29(34)32(19-11-14-23-12-5-4-6-13-23)18-10-8-15-27(33)31-39(35,36)28-16-7-9-17-30-28/h4-7,9,12-13,16-17,20-21H,8,10-11,14-15,18-19H2,1-3H3,(H,31,33)
InChIKeyNMBFOGZWVFKGHB-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.16
Rot. Bonds14

About 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide

3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide (PubChem CID 131988304) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide
PubChem CID131988304
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CCCCC(=O)NS(=O)(=O)c2ccccn2)CCCc2ccccc2)cc(OC)c1C
InChIInChI=1S/C29H35N3O6S/c1-22-25(37-2)20-24(21-26(22)38-3)29(34)32(19-11-14-23-12-5-4-6-13-23)18-10-8-15-27(33)31-39(35,36)28-16-7-9-17-30-28/h4-7,9,12-13,16-17,20-21H,8,10-11,14-15,18-19H2,1-3H3,(H,31,33)
InChIKeyNMBFOGZWVFKGHB-UHFFFAOYSA-N
XLogP4.16
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-4-methyl-N-[3-(methylsulfamoylamino)-3-oxopropyl]-N-(3-phenylpropyl)benzamide
CID 131988337
N-[2-[1-(methanesulfonamido)-2-methyl-1-oxopropan-2-yl]oxyethyl]-3,5-dimethoxy-4-methyl-N-(3-phenylpropyl)benzamide
CID 131988288
methyl 5-[(4-fluoro-3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]pentanoate
CID 131988415
N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398
1-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethoxymethyl]cyclopropane-1-carboxylic acid
CID 131988427
methyl 5-[[4-(2-hydroxyethoxy)-3,5-dimethoxybenzoyl]-(3-phenylpropyl)amino]pentanoate
CID 138559061
2-[[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]sulfonylamino]benzoic acid
CID 66977828
4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(methylsulfamoyl)-1,3-thiazole-2-carboxamide
CID 70349194
3-[2-[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]ethylsulfanyl]butanoic acid
CID 131988241
5-[(4-fluoro-3-methoxybenzoyl)-(3-phenylpropyl)amino]pentanoic acid
CID 131988227
2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(2-hydroxyethylsulfonyl)-1,3-thiazole-4-carboxamide
CID 70349248
2-[3-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]acetic acid
CID 66775114

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide (CID 131988304) is 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide is COc1cc(C(=O)N(CCCCC(=O)NS(=O)(=O)c2ccccn2)CCCc2ccccc2)cc(OC)c1C.
What is the InChIKey of 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide?
The InChIKey is NMBFOGZWVFKGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-22-25(37-2)20-24(21-26(22)38-3)29(34)32(19-11-14-23-12-5-4-6-13-23)18-10-8-15-27(33)31-39(35,36)28-16-7-9-17-30-28/h4-7,9,12-13,16-17,20-21H,8,10-11,14-15,18-19H2,1-3H3,(H,31,33).
What are the key properties of 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide?
3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide has a molecular weight of 553.68 g/mol, XLogP of 4.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-methyl-N-[5-oxo-5-(pyridin-2-ylsulfonylamino)pentyl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 131988304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).