2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline

C15H16N2O4S — CID 154749719

IUPAC2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-22(20,21)11-13-7-2-4-8-14(13)16-10-12-6-3-5-9-15(12)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyDNGAAJPIMGGDIQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.75
Rot. Bonds6

About 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline

2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 154749719) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
PubChem CID154749719
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-22(20,21)11-13-7-2-4-8-14(13)16-10-12-6-3-5-9-15(12)17(18)19/h2-9,16H,10-11H2,1H3
InChIKeyDNGAAJPIMGGDIQ-UHFFFAOYSA-N
XLogP2.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.75
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

2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N,N-dimethyl-2-[2-[(2-nitrophenyl)methylamino]phenyl]acetamide
CID 71981770
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
CID 78825367
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline (CID 154749719) is 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline is CS(=O)(=O)Cc1ccccc1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is DNGAAJPIMGGDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-22(20,21)11-13-7-2-4-8-14(13)16-10-12-6-3-5-9-15(12)17(18)19/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline?
2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 320.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 154749719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).