2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide

C20H25N3O6S — CID 132670512

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-6-18(22(30(5,27)28)16-10-13(2)9-14(3)11-16)20(24)21-17-12-15(23(25)26)7-8-19(17)29-4/h7-12,18H,6H2,1-5H3,(H,21,24)
InChIKeyGBRRECCNENKBAQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.40
Rot. Bonds8

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide (PubChem CID 132670512) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
PubChem CID132670512
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O6S/c1-6-18(22(30(5,27)28)16-10-13(2)9-14(3)11-16)20(24)21-17-12-15(23(25)26)7-8-19(17)29-4/h7-12,18H,6H2,1-5H3,(H,21,24)
InChIKeyGBRRECCNENKBAQ-UHFFFAOYSA-N
XLogP3.40
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxyphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132667648
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
N-(2-methoxy-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133209812
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132670506
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132673402
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide (CID 132670512) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide is CCC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide?
The InChIKey is GBRRECCNENKBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-6-18(22(30(5,27)28)16-10-13(2)9-14(3)11-16)20(24)21-17-12-15(23(25)26)7-8-19(17)29-4/h7-12,18H,6H2,1-5H3,(H,21,24).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide has a molecular weight of 435.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide is sourced from PubChem (CID 132670512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).