N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide

C17H18N2O4S — CID 95621258

IUPACN-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC[S@](=O)Cc1ccccc1
InChIInChI=1S/C17H18N2O4S/c1-13-11-15(19(21)22)7-8-16(13)17(20)18-9-10-24(23)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)/t24-/m0/s1
InChIKeyVMRVRSOXTNKRRS-DEOSSOPVSA-N
MW346.41 g/mol
LogP2.58
Rot. Bonds7

About N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide

N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide (PubChem CID 95621258) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide
PubChem CID95621258
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC[S@](=O)Cc1ccccc1
InChIInChI=1S/C17H18N2O4S/c1-13-11-15(19(21)22)7-8-16(13)17(20)18-9-10-24(23)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)/t24-/m0/s1
InChIKeyVMRVRSOXTNKRRS-DEOSSOPVSA-N
XLogP2.58
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
N-[2-[(R)-benzylsulfinyl]ethyl]-4-methylbenzamide
CID 95619655
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143

Frequently Asked Questions

What is the IUPAC name of N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide (CID 95621258) is N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC[S@](=O)Cc1ccccc1.
What is the InChIKey of N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide?
The InChIKey is VMRVRSOXTNKRRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-13-11-15(19(21)22)7-8-16(13)17(20)18-9-10-24(23)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,18,20)/t24-/m0/s1.
What are the key properties of N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide?
N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide has a molecular weight of 346.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(R)-benzylsulfinyl]ethyl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 95621258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).