2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide

C16H17N3O5S — CID 2929896

IUPAC2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H17N3O5S/c1-12(18(25(2,23)24)14-8-4-3-5-9-14)16(20)17-13-7-6-10-15(11-13)19(21)22/h3-12H,1-2H3,(H,17,20)
InChIKeyLKCZCUXRQCDGKI-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.39
Rot. Bonds6

About 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide

2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide (PubChem CID 2929896) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
PubChem CID2929896
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H17N3O5S/c1-12(18(25(2,23)24)14-8-4-3-5-9-14)16(20)17-13-7-6-10-15(11-13)19(21)22/h3-12H,1-2H3,(H,17,20)
InChIKeyLKCZCUXRQCDGKI-UHFFFAOYSA-N
XLogP2.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.39
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

N~1~-cyclopentyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2948835
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500
N~1~-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 2174949
N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)-N~1~-(2-phenylethyl)glycinamide
CID 2176116
N-Isobutyl-2-[(2-nitro-benzenesulfonyl)-phenyl-amino]-acetamide
CID 2252291
2-[[2-(3-fluoroanilino)-2-oxo-ethyl]-methyl-amino]-N-(3-nitrophenyl)acetamide
CID 2549212
Cambridge id 7165229
CID 2928865
N~1~-[4-(acetylamino)phenyl]-N~2~-(4-nitrophenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2943499
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-tert-butylacetamide
CID 3119038
N-(2-aminophenyl)-4-[[2-(3-nitroanilino)-2-oxoethyl]amino]butanamide
CID 60167044

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide (CID 2929896) is 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide is CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
The InChIKey is LKCZCUXRQCDGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-12(18(25(2,23)24)14-8-4-3-5-9-14)16(20)17-13-7-6-10-15(11-13)19(21)22/h3-12H,1-2H3,(H,17,20).
What are the key properties of 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide has a molecular weight of 363.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2929896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).