N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline

C17H20N2O4S — CID 133414133

IUPACN-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1cccc(C(C)CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S/c1-12-6-4-7-14(10-12)13(2)11-18-15-8-5-9-16(24(3,22)23)17(15)19(20)21/h4-10,13,18H,11H2,1-3H3
InChIKeyYSPJAUAAEPYFGQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.52
Rot. Bonds6

About N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline

N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133414133) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133414133
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1cccc(C(C)CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S/c1-12-6-4-7-14(10-12)13(2)11-18-15-8-5-9-16(24(3,22)23)17(15)19(20)21/h4-10,13,18H,11H2,1-3H3
InChIKeyYSPJAUAAEPYFGQ-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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

3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
[1-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopropyl]-phenylmethanol
CID 133414551
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline (CID 133414133) is N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline is Cc1cccc(C(C)CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is YSPJAUAAEPYFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-6-4-7-14(10-12)13(2)11-18-15-8-5-9-16(24(3,22)23)17(15)19(20)21/h4-10,13,18H,11H2,1-3H3.
What are the key properties of N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 348.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133414133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).