N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline

C13H20N2O4S — CID 103462398

IUPACN-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
SMILESCCC(C)(C)CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-5-13(2,3)9-14-10-7-6-8-11(20(4,18)19)12(10)15(16)17/h6-8,14H,5,9H2,1-4H3
InChIKeyGHQNNHSNZKYQTO-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.85
Rot. Bonds6

About N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline

N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline (PubChem CID 103462398) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
PubChem CID103462398
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
SMILESCCC(C)(C)CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4S/c1-5-13(2,3)9-14-10-7-6-8-11(20(4,18)19)12(10)15(16)17/h6-8,14H,5,9H2,1-4H3
InChIKeyGHQNNHSNZKYQTO-UHFFFAOYSA-N
XLogP2.85
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.85
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

1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
CID 133414129
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
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-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
CID 133414140
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline (CID 103462398) is N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline is CCC(C)(C)CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
The InChIKey is GHQNNHSNZKYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-13(2,3)9-14-10-7-6-8-11(20(4,18)19)12(10)15(16)17/h6-8,14H,5,9H2,1-4H3.
What are the key properties of N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline has a molecular weight of 300.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 103462398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).