N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline

C12H14N4O4S — CID 63239117

IUPACN-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCn1ccnc1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-15-6-5-13-12(15)8-14-10-4-3-9(21(2,19)20)7-11(10)16(17)18/h3-7,14H,8H2,1-2H3
InChIKeyKOEUZKAHCRETPD-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.34
Rot. Bonds5

About N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline

N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline (PubChem CID 63239117) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
PubChem CID63239117
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
SMILESCn1ccnc1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-15-6-5-13-12(15)8-14-10-4-3-9(21(2,19)20)7-11(10)16(17)18/h3-7,14H,8H2,1-2H3
InChIKeyKOEUZKAHCRETPD-UHFFFAOYSA-N
XLogP1.34
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
CID 55064722
4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847129
2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-5-amine
CID 63295749
3-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 63293527
6-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81138648
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
CID 133367443

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline (CID 63239117) is N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline is Cn1ccnc1CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
The InChIKey is KOEUZKAHCRETPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-15-6-5-13-12(15)8-14-10-4-3-9(21(2,19)20)7-11(10)16(17)18/h3-7,14H,8H2,1-2H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline?
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline has a molecular weight of 310.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 63239117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).