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

C17H18ClN3O5S — CID 132664002

IUPACN-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O5S/c1-3-16(17(22)19-13-7-4-6-12(18)10-13)20(27(2,25)26)14-8-5-9-15(11-14)21(23)24/h4-11,16H,3H2,1-2H3,(H,19,22)
InChIKeyUAHNYKYIOCROSS-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.43
Rot. Bonds7

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

N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132664002) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132664002
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O5S/c1-3-16(17(22)19-13-7-4-6-12(18)10-13)20(27(2,25)26)14-8-5-9-15(11-14)21(23)24/h4-11,16H,3H2,1-2H3,(H,19,22)
InChIKeyUAHNYKYIOCROSS-UHFFFAOYSA-N
XLogP3.43
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.43
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-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
2-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53282903
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132660781

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132664002) is N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is UAHNYKYIOCROSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-3-16(17(22)19-13-7-4-6-12(18)10-13)20(27(2,25)26)14-8-5-9-15(11-14)21(23)24/h4-11,16H,3H2,1-2H3,(H,19,22).
What are the key properties of N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 411.87 g/mol, XLogP of 3.43, 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-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132664002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).