N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline

C17H20N2O5S — CID 9113320

IUPACN-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCCOc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-4-24-14-7-5-13(6-8-14)12-18(2)16-10-9-15(25(3,22)23)11-17(16)19(20)21/h5-11H,4,12H2,1-3H3
InChIKeyNXYABGLGMXUASL-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.03
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline

N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline (PubChem CID 9113320) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
PubChem CID9113320
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCCOc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-4-24-14-7-5-13(6-8-14)12-18(2)16-10-9-15(25(3,22)23)11-17(16)19(20)21/h5-11H,4,12H2,1-3H3
InChIKeyNXYABGLGMXUASL-UHFFFAOYSA-N
XLogP3.03
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
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-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
CID 9182519
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9025602
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline (CID 9113320) is N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline is CCOc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The InChIKey is NXYABGLGMXUASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-4-24-14-7-5-13(6-8-14)12-18(2)16-10-9-15(25(3,22)23)11-17(16)19(20)21/h5-11H,4,12H2,1-3H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline has a molecular weight of 364.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9113320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).