N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide

C17H18ClN3O5S — CID 133432585

IUPACN-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
SMILESCc1ccc(NC(=O)CCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H18ClN3O5S/c1-11-6-7-13(12(18)10-11)20-16(22)8-9-19-14-4-3-5-15(27(2,25)26)17(14)21(23)24/h3-7,10,19H,8-9H2,1-2H3,(H,20,22)
InChIKeyWKCOIDQEMJPFSG-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.40
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide

N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide (PubChem CID 133432585) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
PubChem CID133432585
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide
SMILESCc1ccc(NC(=O)CCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H18ClN3O5S/c1-11-6-7-13(12(18)10-11)20-16(22)8-9-19-14-4-3-5-15(27(2,25)26)17(14)21(23)24/h3-7,10,19H,8-9H2,1-2H3,(H,20,22)
InChIKeyWKCOIDQEMJPFSG-UHFFFAOYSA-N
XLogP3.40
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.40
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-chloro-4-methylphenyl)-3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]propanamide
CID 86884394
N-[2-(2,4-dimethylphenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393743
N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide
CID 86884405
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
N-(2-chlorophenyl)-3-(2,5-dimethylanilino)propanamide
CID 109035349
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
3-(3-chloro-2-methylanilino)-N-(2-chlorophenyl)propanamide
CID 109037795
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 26264303

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide (CID 133432585) is N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide is Cc1ccc(NC(=O)CCNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide?
The InChIKey is WKCOIDQEMJPFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-11-6-7-13(12(18)10-11)20-16(22)8-9-19-14-4-3-5-15(27(2,25)26)17(14)21(23)24/h3-7,10,19H,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide?
N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide has a molecular weight of 411.87 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-(3-methylsulfonyl-2-nitroanilino)propanamide is sourced from PubChem (CID 133432585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).