N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide

C19H25N3O5S — CID 89235923

IUPACN-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
SMILESC=CC(=O)NC1CN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)C1
InChIInChI=1S/C19H25N3O5S/c1-3-18(23)20-15-12-22(13-15)28(25,26)17-6-4-16(5-7-17)21(2)19(24)14-8-10-27-11-9-14/h3-7,14-15H,1,8-13H2,2H3,(H,20,23)
InChIKeyNWORBXCJCFMFFM-UHFFFAOYSA-N
MW407.49 g/mol
LogP0.75
Rot. Bonds6

About N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide

N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide (PubChem CID 89235923) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
PubChem CID89235923
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC NameN-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
SMILESC=CC(=O)NC1CN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)C1
InChIInChI=1S/C19H25N3O5S/c1-3-18(23)20-15-12-22(13-15)28(25,26)17-6-4-16(5-7-17)21(2)19(24)14-8-10-27-11-9-14/h3-7,14-15H,1,8-13H2,2H3,(H,20,23)
InChIKeyNWORBXCJCFMFFM-UHFFFAOYSA-N
XLogP0.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89238203
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014
N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
CID 89239013
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[2,2,6,6-tetramethyl-1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238605
N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236153
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
N-[1-[(6-phenyl-3-pyridinyl)sulfonyl]azetidin-3-yl]prop-2-enamide
CID 89237229
N-methyl-N-(4-methylsulfonylphenyl)cyclopropanecarboxamide
CID 136579118

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
The IUPAC name of N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide (CID 89235923) is N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide.
What is the SMILES notation for N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
The canonical SMILES for N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide is C=CC(=O)NC1CN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)C1.
What is the InChIKey of N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
The InChIKey is NWORBXCJCFMFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-18(23)20-15-12-22(13-15)28(25,26)17-6-4-16(5-7-17)21(2)19(24)14-8-10-27-11-9-14/h3-7,14-15H,1,8-13H2,2H3,(H,20,23).
What are the key properties of N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 89235923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).