N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide

C17H21N3O4S — CID 51174996

IUPACN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCC(c1ccco1)N(C)C
InChIInChI=1S/C17H21N3O4S/c1-12(25-14-8-6-13(7-9-14)20(22)23)17(21)18-11-15(19(2)3)16-5-4-10-24-16/h4-10,12,15H,11H2,1-3H3,(H,18,21)
InChIKeyDBJVTYRHGLMAPN-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.09
Rot. Bonds8

About N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 51174996) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID51174996
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCC(c1ccco1)N(C)C
InChIInChI=1S/C17H21N3O4S/c1-12(25-14-8-6-13(7-9-14)20(22)23)17(21)18-11-15(19(2)3)16-5-4-10-24-16/h4-10,12,15H,11H2,1-3H3,(H,18,21)
InChIKeyDBJVTYRHGLMAPN-UHFFFAOYSA-N
XLogP3.09
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-nitrophenyl)urea
CID 134062767
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
(2R)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylbutanamide
CID 94606457
2-(dimethylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
CID 7826091
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 41454933
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 51219587
2-cyclopropyl-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]propanamide
CID 110621193
(2S)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969587
(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969591
(2S)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-ethoxypropanamide
CID 94775937

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 51174996) is N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCC(c1ccco1)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is DBJVTYRHGLMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-12(25-14-8-6-13(7-9-14)20(22)23)17(21)18-11-15(19(2)3)16-5-4-10-24-16/h4-10,12,15H,11H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 363.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 51174996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).