N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline

C12H18N2O5S — CID 62733285

IUPACN-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
SMILESCOCCC(C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-9(6-7-19-2)13-11-5-4-10(20(3,17)18)8-12(11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyJIQZIYZORVKMBA-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.84
Rot. Bonds7

About N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline

N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline (PubChem CID 62733285) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
PubChem CID62733285
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
SMILESCOCCC(C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-9(6-7-19-2)13-11-5-4-10(20(3,17)18)8-12(11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyJIQZIYZORVKMBA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
4-hydrazinyl-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64605293
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
4-hydroxy-N-(4-methoxybutan-2-yl)-3-nitrobenzenesulfonamide
CID 64604894
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9283324
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline (CID 62733285) is N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline is COCCC(C)Nc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
The InChIKey is JIQZIYZORVKMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-9(6-7-19-2)13-11-5-4-10(20(3,17)18)8-12(11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline?
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline 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 N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 62733285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).