N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide

C17H24N2O4S — CID 89238663

IUPACN-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1
InChIInChI=1S/C17H24N2O4S/c1-4-17(20)18-14-7-5-6-10-19(12-14)24(21,22)15-8-9-16(23-3)13(2)11-15/h4,8-9,11,14H,1,5-7,10,12H2,2-3H3,(H,18,20)
InChIKeyCRUOENKSNAYIFE-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.85
Rot. Bonds5

About N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide

N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide (PubChem CID 89238663) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
PubChem CID89238663
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1
InChIInChI=1S/C17H24N2O4S/c1-4-17(20)18-14-7-5-6-10-19(12-14)24(21,22)15-8-9-16(23-3)13(2)11-15/h4,8-9,11,14H,1,5-7,10,12H2,2-3H3,(H,18,20)
InChIKeyCRUOENKSNAYIFE-UHFFFAOYSA-N
XLogP1.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2979454
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-[5-(4-methoxy-3-methylphenyl)sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89238067
N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89239316
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylphenyl)methanone
CID 110394645
(3S)-N-(2-methoxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302550

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide?
The IUPAC name of N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide (CID 89238663) is N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide is C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1.
What is the InChIKey of N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide?
The InChIKey is CRUOENKSNAYIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-4-17(20)18-14-7-5-6-10-19(12-14)24(21,22)15-8-9-16(23-3)13(2)11-15/h4,8-9,11,14H,1,5-7,10,12H2,2-3H3,(H,18,20).
What are the key properties of N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide?
N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide has a molecular weight of 352.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide is sourced from PubChem (CID 89238663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).