N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide

C19H22N2O4S2 — CID 171139963

IUPACN-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cc(CO)cs1)NC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S2/c22-13-15-12-17(26-14-15)6-7-19(23)20-16-8-10-21(11-9-16)27(24,25)18-4-2-1-3-5-18/h1-7,12,14,16,22H,8-11,13H2,(H,20,23)
InChIKeyJLVYYYFHCHQGAE-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.22
Rot. Bonds6

About N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide

N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide (PubChem CID 171139963) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
PubChem CID171139963
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC NameN-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cc(CO)cs1)NC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S2/c22-13-15-12-17(26-14-15)6-7-19(23)20-16-8-10-21(11-9-16)27(24,25)18-4-2-1-3-5-18/h1-7,12,14,16,22H,8-11,13H2,(H,20,23)
InChIKeyJLVYYYFHCHQGAE-UHFFFAOYSA-N
XLogP2.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
2-acetamido-N-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3-methylphenyl)propanamide
CID 6487306
(E)-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
CID 131897969
N-[1-(benzenesulfonyl)piperidin-4-yl]-2,5-dichlorobenzamide
CID 108561561
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide
CID 24614351
N-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237397
benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid
CID 89236196
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 24614374
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 24614354
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
N-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 51294911

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide (CID 171139963) is N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide is O=C(C=Cc1cc(CO)cs1)NC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is JLVYYYFHCHQGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c22-13-15-12-17(26-14-15)6-7-19(23)20-16-8-10-21(11-9-16)27(24,25)18-4-2-1-3-5-18/h1-7,12,14,16,22H,8-11,13H2,(H,20,23).
What are the key properties of N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide?
N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 171139963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).