N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide

C18H23N3O4S — CID 43073293

IUPACN-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCCN1C(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C18H23N3O4S/c1-26(23,24)20-14-16-4-2-3-12-21(16)18(22)10-7-15-5-8-17(9-6-15)25-13-11-19/h5-10,16,20H,2-4,12-14H2,1H3/b10-7+
InChIKeyYHFZQLQGOUYOGU-JXMROGBWSA-N
MW377.47 g/mol
LogP1.53
Rot. Bonds7

About N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide

N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 43073293) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID43073293
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCCN1C(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C18H23N3O4S/c1-26(23,24)20-14-16-4-2-3-12-21(16)18(22)10-7-15-5-8-17(9-6-15)25-13-11-19/h5-10,16,20H,2-4,12-14H2,1H3/b10-7+
InChIKeyYHFZQLQGOUYOGU-JXMROGBWSA-N
XLogP1.53
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.53
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-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31999391
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
N-[[(2R)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31998085
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
N-[[1-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073373
N-[[1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073434
2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 24504566
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (CID 43073293) is N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCCN1C(=O)/C=C/c1ccc(OCC#N)cc1.
What is the InChIKey of N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is YHFZQLQGOUYOGU-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-26(23,24)20-14-16-4-2-3-12-21(16)18(22)10-7-15-5-8-17(9-6-15)25-13-11-19/h5-10,16,20H,2-4,12-14H2,1H3/b10-7+.
What are the key properties of N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 43073293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).