3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline

C12H18N2O5S — CID 104577123

IUPAC3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
SMILESCC(C)OCCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-9(2)19-8-7-13-10-5-4-6-11(20(3,17)18)12(10)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyAIAFYCZDMQLTFT-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.84
Rot. Bonds7

About 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline

3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 104577123) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
PubChem CID104577123
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
SMILESCC(C)OCCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-9(2)19-8-7-13-10-5-4-6-11(20(3,17)18)12(10)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyAIAFYCZDMQLTFT-UHFFFAOYSA-N
XLogP1.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393784
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline (CID 104577123) is 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline is CC(C)OCCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is AIAFYCZDMQLTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(2)19-8-7-13-10-5-4-6-11(20(3,17)18)12(10)14(15)16/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline?
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline has a molecular weight of 302.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 104577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).