N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C18H20ClN3O5S — CID 132667812

IUPACN-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H20ClN3O5S/c1-4-16(18(23)20-14-7-5-6-13(19)10-14)21(28(3,26)27)17-11-15(22(24)25)9-8-12(17)2/h5-11,16H,4H2,1-3H3,(H,20,23)
InChIKeyIUODAHVBYDEHOV-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.74
Rot. Bonds7

About N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 132667812) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
PubChem CID132667812
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC NameN-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H20ClN3O5S/c1-4-16(18(23)20-14-7-5-6-13(19)10-14)21(28(3,26)27)17-11-15(22(24)25)9-8-12(17)2/h5-11,16H,4H2,1-3H3,(H,20,23)
InChIKeyIUODAHVBYDEHOV-UHFFFAOYSA-N
XLogP3.74
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.74
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-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132674568
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546608
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667259
N-[1-(2,5-dimethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132674254
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132663380
(2S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125048901

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 132667812) is N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
The InChIKey is IUODAHVBYDEHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-4-16(18(23)20-14-7-5-6-13(19)10-14)21(28(3,26)27)17-11-15(22(24)25)9-8-12(17)2/h5-11,16H,4H2,1-3H3,(H,20,23).
What are the key properties of N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 425.89 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 132667812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).