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

C14H22N2O5S — CID 133414263

IUPACN-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
SMILESCOC(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H22N2O5S/c1-14(2,3)12(21-4)9-15-10-7-6-8-11(22(5,19)20)13(10)16(17)18/h6-8,12,15H,9H2,1-5H3
InChIKeyRTVWJOONQFQGBP-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.47
Rot. Bonds6

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

N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline (PubChem CID 133414263) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
PubChem CID133414263
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
SMILESCOC(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H22N2O5S/c1-14(2,3)12(21-4)9-15-10-7-6-8-11(22(5,19)20)13(10)16(17)18/h6-8,12,15H,9H2,1-5H3
InChIKeyRTVWJOONQFQGBP-UHFFFAOYSA-N
XLogP2.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.47
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

3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
CID 133414152
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline (CID 133414263) is N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline is COC(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
The InChIKey is RTVWJOONQFQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-14(2,3)12(21-4)9-15-10-7-6-8-11(22(5,19)20)13(10)16(17)18/h6-8,12,15H,9H2,1-5H3.
What are the key properties of N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline?
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline has a molecular weight of 330.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133414263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).