4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one

C17H15N3O5S — CID 133414163

IUPAC4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one
SMILESCS(=O)(=O)c1cccc(NCc2cc(=O)[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5S/c1-26(24,25)15-8-4-7-14(17(15)20(22)23)18-10-11-9-16(21)19-13-6-3-2-5-12(11)13/h2-9,18H,10H2,1H3,(H,19,21)
InChIKeyMNVFORGDEWSKHP-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.45
Rot. Bonds5

About 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one

4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one (PubChem CID 133414163) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one
PubChem CID133414163
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one
SMILESCS(=O)(=O)c1cccc(NCc2cc(=O)[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O5S/c1-26(24,25)15-8-4-7-14(17(15)20(22)23)18-10-11-9-16(21)19-13-6-3-2-5-12(11)13/h2-9,18H,10H2,1H3,(H,19,21)
InChIKeyMNVFORGDEWSKHP-UHFFFAOYSA-N
XLogP2.45
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-indol-3-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133392995
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-nitroaniline
CID 133414537
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393497
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one (CID 133414163) is 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one is CS(=O)(=O)c1cccc(NCc2cc(=O)[nH]c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one?
The InChIKey is MNVFORGDEWSKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-26(24,25)15-8-4-7-14(17(15)20(22)23)18-10-11-9-16(21)19-13-6-3-2-5-12(11)13/h2-9,18H,10H2,1H3,(H,19,21).
What are the key properties of 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one?
4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one has a molecular weight of 373.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonyl-2-nitroanilino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 133414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).