N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide

C20H24N2O5S — CID 55843117

IUPACN-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1ccco1)NCCC(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H24N2O5S/c23-19(10-9-18-8-4-14-27-18)22-13-11-20(24)21-12-5-15-28(25,26)16-17-6-2-1-3-7-17/h1-4,6-10,14H,5,11-13,15-16H2,(H,21,24)(H,22,23)
InChIKeySGIYZFRJJIXWSU-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.92
Rot. Bonds11

About N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide

N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide (PubChem CID 55843117) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
PubChem CID55843117
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
SMILESO=C(C=Cc1ccco1)NCCC(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H24N2O5S/c23-19(10-9-18-8-4-14-27-18)22-13-11-20(24)21-12-5-15-28(25,26)16-17-6-2-1-3-7-17/h1-4,6-10,14H,5,11-13,15-16H2,(H,21,24)(H,22,23)
InChIKeySGIYZFRJJIXWSU-UHFFFAOYSA-N
XLogP1.92
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778
(E)-3-(furan-2-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43389898
6-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-methylhexanamide
CID 59509588
(E)-N-[2-[(S)-benzylsulfinyl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 95619789
3-(furan-2-yl)-N-hexylprop-2-enamide
CID 3705621
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 55628715
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 55615747
N-(3-benzylsulfonylpropyl)-3-naphthalen-2-ylpropanamide
CID 55884732
(E)-3-(furan-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6162293
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 55616568
3-(furan-2-yl)-N-(2-phenylethylcarbamothioyl)prop-2-enamide
CID 5209518

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide (CID 55843117) is N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide is O=C(C=Cc1ccco1)NCCC(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?
The InChIKey is SGIYZFRJJIXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c23-19(10-9-18-8-4-14-27-18)22-13-11-20(24)21-12-5-15-28(25,26)16-17-6-2-1-3-7-17/h1-4,6-10,14H,5,11-13,15-16H2,(H,21,24)(H,22,23).
What are the key properties of N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide?
N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide has a molecular weight of 404.49 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 55843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).