N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide

C20H18N2O6S — CID 7268115

IUPACN-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccco2)cc1
InChIInChI=1S/C20H18N2O6S/c1-14-4-10-17(11-5-14)29(26,27)19(18-3-2-12-28-18)13-21-20(23)15-6-8-16(9-7-15)22(24)25/h2-12,19H,13H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyOUDVIYGOQNZLDC-IBGZPJMESA-N
MW414.44 g/mol
LogP3.44
Rot. Bonds7

About N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide

N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide (PubChem CID 7268115) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide
PubChem CID7268115
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccco2)cc1
InChIInChI=1S/C20H18N2O6S/c1-14-4-10-17(11-5-14)29(26,27)19(18-3-2-12-28-18)13-21-20(23)15-6-8-16(9-7-15)22(24)25/h2-12,19H,13H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyOUDVIYGOQNZLDC-IBGZPJMESA-N
XLogP3.44
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.44
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-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 26842848
N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 7268289
4-fluoro-N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]benzamide
CID 7268088
4-chloro-N-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 22584561
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9160400
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-3-methoxybenzamide
CID 7268107
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-2-methylpropanamide
CID 7268134
N-[2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-3,4,5-trimethoxybenzamide
CID 22584481
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-3,4,5-trimethoxybenzamide
CID 27506094
phenyl N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]carbamate
CID 7268077
N-[(2S)-2-(furan-2-yl)-2-(4-propan-2-ylphenyl)sulfonylethyl]-3,4-dimethylbenzamide
CID 9161587
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 40774983

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide (CID 7268115) is N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide is Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)c2ccco2)cc1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide?
The InChIKey is OUDVIYGOQNZLDC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-14-4-10-17(11-5-14)29(26,27)19(18-3-2-12-28-18)13-21-20(23)15-6-8-16(9-7-15)22(24)25/h2-12,19H,13H2,1H3,(H,21,23)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide?
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide has a molecular weight of 414.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-4-nitrobenzamide is sourced from PubChem (CID 7268115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).