N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide

C21H21N3O4S — CID 2452602

IUPACN-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide
SMILESCN(C)[C@@H](CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C21H21N3O4S/c1-23(2)18(19-9-6-12-28-19)14-22-21(25)15-10-11-20(17(13-15)24(26)27)29-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyWKUPGJXYMSVFMK-SFHVURJKSA-N
MW411.48 g/mol
LogP4.37
Rot. Bonds8

About N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide

N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide (PubChem CID 2452602) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide
PubChem CID2452602
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide
SMILESCN(C)[C@@H](CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C21H21N3O4S/c1-23(2)18(19-9-6-12-28-19)14-22-21(25)15-10-11-20(17(13-15)24(26)27)29-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyWKUPGJXYMSVFMK-SFHVURJKSA-N
XLogP4.37
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.37
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

4-(cyclopropylamino)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 24542647
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide;hydrochloride
CID 20994951
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-iodobenzamide
CID 51145107
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-iodobenzamide
CID 51145105
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
3-amino-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 61250548
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-fluorobenzamide;hydrochloride
CID 52985207
2-(dimethylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-nitrobenzamide
CID 7826091
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide (CID 2452602) is N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide is CN(C)[C@@H](CNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide?
The InChIKey is WKUPGJXYMSVFMK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-23(2)18(19-9-6-12-28-19)14-22-21(25)15-10-11-20(17(13-15)24(26)27)29-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide?
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide has a molecular weight of 411.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-nitro-4-phenylsulfanylbenzamide is sourced from PubChem (CID 2452602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).