N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline

C17H20N2O4S — CID 133393743

IUPACN-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(CCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H20N2O4S/c1-12-7-8-14(13(2)11-12)9-10-18-15-5-4-6-16(24(3,22)23)17(15)19(20)21/h4-8,11,18H,9-10H2,1-3H3
InChIKeyJWJTVHMAMFJWJY-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.27
Rot. Bonds6

About N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline

N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393743) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393743
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(CCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H20N2O4S/c1-12-7-8-14(13(2)11-12)9-10-18-15-5-4-6-16(24(3,22)23)17(15)19(20)21/h4-8,11,18H,9-10H2,1-3H3
InChIKeyJWJTVHMAMFJWJY-UHFFFAOYSA-N
XLogP3.27
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.27
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

N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
N-[2-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133392995
N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
CID 133432585
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
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-propan-2-yloxyethyl)aniline
CID 104577123
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133393743) is N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline is Cc1ccc(CCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is JWJTVHMAMFJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-7-8-14(13(2)11-12)9-10-18-15-5-4-6-16(24(3,22)23)17(15)19(20)21/h4-8,11,18H,9-10H2,1-3H3.
What are the key properties of N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 348.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).