2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline

C11H15ClN2O4S — CID 79561264

IUPAC2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
SMILESCC(C)(CNc1c(Cl)cccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H15ClN2O4S/c1-11(2,19(3,17)18)7-13-10-8(12)5-4-6-9(10)14(15)16/h4-6,13H,7H2,1-3H3
InChIKeyRILMCJPWYPXUIS-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.48
Rot. Bonds5

About 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline

2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline (PubChem CID 79561264) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
PubChem CID79561264
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
SMILESCC(C)(CNc1c(Cl)cccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H15ClN2O4S/c1-11(2,19(3,17)18)7-13-10-8(12)5-4-6-9(10)14(15)16/h4-6,13H,7H2,1-3H3
InChIKeyRILMCJPWYPXUIS-UHFFFAOYSA-N
XLogP2.48
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.48
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-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-6-nitro-N-octylaniline
CID 115569026
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline?
The IUPAC name of 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline (CID 79561264) is 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline?
The canonical SMILES for 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline is CC(C)(CNc1c(Cl)cccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline?
The InChIKey is RILMCJPWYPXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-11(2,19(3,17)18)7-13-10-8(12)5-4-6-9(10)14(15)16/h4-6,13H,7H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline?
2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline has a molecular weight of 306.77 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline is sourced from PubChem (CID 79561264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).