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

C22H31N3O5S — CID 89239013

IUPACN-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)CC1
InChIInChI=1S/C22H31N3O5S/c1-4-20(26)23-22(2)11-13-25(14-12-22)31(28,29)19-7-5-18(6-8-19)24(3)21(27)17-9-15-30-16-10-17/h4-8,17H,1,9-16H2,2-3H3,(H,23,26)
InChIKeyJMLZQRQNZFNLFB-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.92
Rot. Bonds6

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

N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide (PubChem CID 89239013) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
PubChem CID89239013
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
SMILESC=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)CC1
InChIInChI=1S/C22H31N3O5S/c1-4-20(26)23-22(2)11-13-25(14-12-22)31(28,29)19-7-5-18(6-8-19)24(3)21(27)17-9-15-30-16-10-17/h4-8,17H,1,9-16H2,2-3H3,(H,23,26)
InChIKeyJMLZQRQNZFNLFB-UHFFFAOYSA-N
XLogP1.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.92
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-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
CID 89235923
N-methyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89238203
N-[4-methyl-1-[4-(piperidine-1-carbonyl)phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238146
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014
N-methyl-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)benzamide
CID 89236020
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
CID 89236543
N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 89236326
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029
1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-4-carboxamide
CID 100798996
N-[2,2,6,6-tetramethyl-1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238605

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
The IUPAC name of N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide (CID 89239013) is N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide.
What is the SMILES notation for N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
The canonical SMILES for N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide is C=CC(=O)NC1(C)CCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
The InChIKey is JMLZQRQNZFNLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-4-20(26)23-22(2)11-13-25(14-12-22)31(28,29)19-7-5-18(6-8-19)24(3)21(27)17-9-15-30-16-10-17/h4-8,17H,1,9-16H2,2-3H3,(H,23,26).
What are the key properties of N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide?
N-methyl-N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 1.92, 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-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 89239013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).