N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide

C20H30N2O4S — CID 89239316

IUPACN-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(OC)c(C)c2)CC1(C)C
InChIInChI=1S/C20H30N2O4S/c1-8-17(23)21-18-19(3,4)12-22(13-20(18,5)6)27(24,25)15-9-10-16(26-7)14(2)11-15/h8-11,18H,1,12-13H2,2-7H3,(H,21,23)
InChIKeyHFBOIDJTNJIUIB-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.73
Rot. Bonds5

About N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide

N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide (PubChem CID 89239316) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
PubChem CID89239316
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(OC)c(C)c2)CC1(C)C
InChIInChI=1S/C20H30N2O4S/c1-8-17(23)21-18-19(3,4)12-22(13-20(18,5)6)27(24,25)15-9-10-16(26-7)14(2)11-15/h8-11,18H,1,12-13H2,2-7H3,(H,21,23)
InChIKeyHFBOIDJTNJIUIB-UHFFFAOYSA-N
XLogP2.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.73
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-[1-(4-methoxy-3-methylphenyl)sulfonylazepan-3-yl]prop-2-enamide
CID 89238663
N-[1-(4-cyclohexylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89237105
N-[5-(4-methoxy-3-methylphenyl)sulfonyl-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89238067
N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238563
N-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 89238108
3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324137
1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 166259283
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide (CID 89239316) is N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(OC)c(C)c2)CC1(C)C.
What is the InChIKey of N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide?
The InChIKey is HFBOIDJTNJIUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-8-17(23)21-18-19(3,4)12-22(13-20(18,5)6)27(24,25)15-9-10-16(26-7)14(2)11-15/h8-11,18H,1,12-13H2,2-7H3,(H,21,23).
What are the key properties of N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide?
N-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide has a molecular weight of 394.54 g/mol, XLogP of 2.73, 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)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89239316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).