2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide

C19H23N3O6S — CID 133199760

IUPAC2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H23N3O6S/c1-5-18(19(23)20-17-12-15(22(24)25)7-6-13(17)2)28-16-10-8-14(9-11-16)21(3)29(4,26)27/h6-12,18H,5H2,1-4H3,(H,20,23)
InChIKeyULJYBBJKFVYPEV-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.10
Rot. Bonds8

About 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide (PubChem CID 133199760) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide
PubChem CID133199760
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C19H23N3O6S/c1-5-18(19(23)20-17-12-15(22(24)25)7-6-13(17)2)28-16-10-8-14(9-11-16)21(3)29(4,26)27/h6-12,18H,5H2,1-4H3,(H,20,23)
InChIKeyULJYBBJKFVYPEV-UHFFFAOYSA-N
XLogP3.10
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.10
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

(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100522918
N-(2-methoxy-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133209812
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
CID 133186860
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
CID 100612839
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
2-(2,4-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132652338
N-(3-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133184207
(2R)-N-(4-bromo-3-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100643823
2-(2,3-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 46763828
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-naphthalen-1-ylbutanamide
CID 100641347
2-(2-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 46771310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide?
The IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide (CID 133199760) is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide?
The canonical SMILES for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide?
The InChIKey is ULJYBBJKFVYPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-5-18(19(23)20-17-12-15(22(24)25)7-6-13(17)2)28-16-10-8-14(9-11-16)21(3)29(4,26)27/h6-12,18H,5H2,1-4H3,(H,20,23).
What are the key properties of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide?
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide has a molecular weight of 421.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide is sourced from PubChem (CID 133199760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).