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

C18H20ClN3O5S — CID 132667814

IUPACN-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1ccc(Cl)cc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H20ClN3O5S/c1-4-17(18(23)20-16-9-8-13(19)10-12(16)2)21(28(3,26)27)14-6-5-7-15(11-14)22(24)25/h5-11,17H,4H2,1-3H3,(H,20,23)
InChIKeyDVLSPBVJCHCTIU-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.74
Rot. Bonds7

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

N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132667814) has the molecular formula C18H20ClN3O5S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132667814
Molecular FormulaC18H20ClN3O5S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1ccc(Cl)cc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H20ClN3O5S/c1-4-17(18(23)20-16-9-8-13(19)10-12(16)2)21(28(3,26)27)14-6-5-7-15(11-14)22(24)25/h5-11,17H,4H2,1-3H3,(H,20,23)
InChIKeyDVLSPBVJCHCTIU-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'}

Analyze N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132667814) is N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)Nc1ccc(Cl)cc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is DVLSPBVJCHCTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S/c1-4-17(18(23)20-16-9-8-13(19)10-12(16)2)21(28(3,26)27)14-6-5-7-15(11-14)22(24)25/h5-11,17H,4H2,1-3H3,(H,20,23).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-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-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132667814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).