N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide

C15H15N3O5S — CID 86649316

IUPACN-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide
SMILESCNc1ccc(C(=O)S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5S/c1-16-13-9-8-11(10-14(13)18(20)21)15(19)24(22,23)17(2)12-6-4-3-5-7-12/h3-10,16H,1-2H3
InChIKeyCJHLTSVWDWQALY-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.24
Rot. Bonds5

About N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide

N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide (PubChem CID 86649316) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide
PubChem CID86649316
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC NameN-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide
SMILESCNc1ccc(C(=O)S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O5S/c1-16-13-9-8-11(10-14(13)18(20)21)15(19)24(22,23)17(2)12-6-4-3-5-7-12/h3-10,16H,1-2H3
InChIKeyCJHLTSVWDWQALY-UHFFFAOYSA-N
XLogP2.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)-N-methyl-1-oxo-N-phenylmethanesulfonamide
CID 87183025
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(methylamino)-N'-(2-methylbenzoyl)-3-nitrobenzohydrazide
CID 9150351
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46652855
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide?
The IUPAC name of N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide (CID 86649316) is N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide.
What is the SMILES notation for N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide?
The canonical SMILES for N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide is CNc1ccc(C(=O)S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide?
The InChIKey is CJHLTSVWDWQALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-16-13-9-8-11(10-14(13)18(20)21)15(19)24(22,23)17(2)12-6-4-3-5-7-12/h3-10,16H,1-2H3.
What are the key properties of N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide?
N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide has a molecular weight of 349.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(methylamino)-3-nitrophenyl]-1-oxo-N-phenylmethanesulfonamide is sourced from PubChem (CID 86649316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).