N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C19H21N3O7S — CID 132670494

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C19H21N3O7S/c1-3-16(19(23)20-13-7-8-17-18(11-13)29-10-9-28-17)21(30(2,26)27)14-5-4-6-15(12-14)22(24)25/h4-8,11-12,16H,3,9-10H2,1-2H3,(H,20,23)
InChIKeyZUZGVCZCDUBRDH-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.55
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132670494) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132670494
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C19H21N3O7S/c1-3-16(19(23)20-13-7-8-17-18(11-13)29-10-9-28-17)21(30(2,26)27)14-5-4-6-15(12-14)22(24)25/h4-8,11-12,16H,3,9-10H2,1-2H3,(H,20,23)
InChIKeyZUZGVCZCDUBRDH-UHFFFAOYSA-N
XLogP2.55
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081
N-(3-chlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
N-(1-methylpiperidin-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132660781
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 132671648
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666622
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132670494) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is ZUZGVCZCDUBRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-3-16(19(23)20-13-7-8-17-18(11-13)29-10-9-28-17)21(30(2,26)27)14-5-4-6-15(12-14)22(24)25/h4-8,11-12,16H,3,9-10H2,1-2H3,(H,20,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 435.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132670494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).