N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide

C17H18N2O5S — CID 47076563

IUPACN-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18N2O5S/c1-4-12-7-5-6-11(2)16(12)18-17(20)13-8-14(19(21)22)10-15(9-13)25(3,23)24/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyGWEVECMASBBCBA-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.12
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide

N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 47076563) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
PubChem CID47076563
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18N2O5S/c1-4-12-7-5-6-11(2)16(12)18-17(20)13-8-14(19(21)22)10-15(9-13)25(3,23)24/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyGWEVECMASBBCBA-UHFFFAOYSA-N
XLogP3.12
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47893030
4-ethyl-N-(2-ethyl-6-methyl-4-nitrophenyl)benzamide
CID 50880321
N-(2-ethyl-6-methyl-4-nitrophenyl)-3,4-dimethylbenzamide
CID 50880734
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
CID 56522052
N-(2-ethyl-6-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 50880684
N-(2,6-diethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26880459
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 4548648
N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 717977

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide (CID 47076563) is N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide is CCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is GWEVECMASBBCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-4-12-7-5-6-11(2)16(12)18-17(20)13-8-14(19(21)22)10-15(9-13)25(3,23)24/h5-10H,4H2,1-3H3,(H,18,20).
What are the key properties of N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide?
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 362.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 47076563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).