2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol

C15H16N2O5S — CID 133414606

IUPAC2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
SMILESCN(Cc1ccccc1O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5S/c1-16(10-11-6-3-4-8-13(11)18)12-7-5-9-14(23(2,21)22)15(12)17(19)20/h3-9,18H,10H2,1-2H3
InChIKeyQUKZUPVXEKQPBF-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.34
Rot. Bonds5

About 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol

2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol (PubChem CID 133414606) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
PubChem CID133414606
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
SMILESCN(Cc1ccccc1O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5S/c1-16(10-11-6-3-4-8-13(11)18)12-7-5-9-14(23(2,21)22)15(12)17(19)20/h3-9,18H,10H2,1-2H3
InChIKeyQUKZUPVXEKQPBF-UHFFFAOYSA-N
XLogP2.34
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
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N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
CID 75506053
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide
CID 133442107
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
N-methyl-N-[(2-methylsulfonylphenyl)methyl]hydroxylamine
CID 82613603
2-[2-nitro-3-(2-nitro-3-phenacylphenyl)sulfonylphenyl]-1-phenylethanone
CID 54268944
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750

Frequently Asked Questions

What is the IUPAC name of 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol?
The IUPAC name of 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol (CID 133414606) is 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol?
The canonical SMILES for 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol is CN(Cc1ccccc1O)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol?
The InChIKey is QUKZUPVXEKQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-16(10-11-6-3-4-8-13(11)18)12-7-5-9-14(23(2,21)22)15(12)17(19)20/h3-9,18H,10H2,1-2H3.
What are the key properties of 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol?
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol has a molecular weight of 336.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 133414606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).