N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C18H20N4O7S — CID 132670706

IUPACN-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H20N4O7S/c1-4-16(18(23)19-15-9-6-10-17(12(15)2)22(26)27)20(30(3,28)29)13-7-5-8-14(11-13)21(24)25/h5-11,16H,4H2,1-3H3,(H,19,23)
InChIKeyKVLRMRSMNFTFBN-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.99
Rot. Bonds8

About N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132670706) has the molecular formula C18H20N4O7S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132670706
Molecular FormulaC18H20N4O7S
Molecular Weight436.45 g/mol
Exact Mass436.11
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C18H20N4O7S/c1-4-16(18(23)19-15-9-6-10-17(12(15)2)22(26)27)20(30(3,28)29)13-7-5-8-14(11-13)21(24)25/h5-11,16H,4H2,1-3H3,(H,19,23)
InChIKeyKVLRMRSMNFTFBN-UHFFFAOYSA-N
XLogP2.99
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.99
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

N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
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-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132664002
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-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
2-(3-chloro-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 132663994
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132670706) is N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is KVLRMRSMNFTFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7S/c1-4-16(18(23)19-15-9-6-10-17(12(15)2)22(26)27)20(30(3,28)29)13-7-5-8-14(11-13)21(24)25/h5-11,16H,4H2,1-3H3,(H,19,23).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 436.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132670706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).