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

C17H18ClN3O5S — CID 132663994

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)C(C)N(c2cccc(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5S/c1-11-15(8-5-9-16(11)21(23)24)19-17(22)12(2)20(27(3,25)26)14-7-4-6-13(18)10-14/h4-10,12H,1-3H3,(H,19,22)
InChIKeyRYWZISPENWGBRE-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.35
Rot. Bonds6

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

2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 132663994) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID132663994
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)C(C)N(c2cccc(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5S/c1-11-15(8-5-9-16(11)21(23)24)19-17(22)12(2)20(27(3,25)26)14-7-4-6-13(18)10-14/h4-10,12H,1-3H3,(H,19,22)
InChIKeyRYWZISPENWGBRE-UHFFFAOYSA-N
XLogP3.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.35
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

2-(4-ethyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 132662550
2-(3-chloro-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 53281520
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 7330182
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 124561308
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
2-(3-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 2987852
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124561243
N-(3-chloro-2-methylphenyl)-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 4311330
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 124551127
N-(5-chloro-2-methylphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913752
(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
CID 7393700

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide (CID 132663994) is 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)C(C)N(c2cccc(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is RYWZISPENWGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-11-15(8-5-9-16(11)21(23)24)19-17(22)12(2)20(27(3,25)26)14-7-4-6-13(18)10-14/h4-10,12H,1-3H3,(H,19,22).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 411.87 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 132663994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).