2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide

C18H21N3O6S — CID 133186860

IUPAC2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O6S/c1-4-17(18(22)19-13-6-5-7-15(12-13)21(23)24)27-16-10-8-14(9-11-16)20(2)28(3,25)26/h5-12,17H,4H2,1-3H3,(H,19,22)
InChIKeyYOBQQXJSHKQNRK-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.79
Rot. Bonds8

About 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide (PubChem CID 133186860) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
PubChem CID133186860
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
SMILESCCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O6S/c1-4-17(18(22)19-13-6-5-7-15(12-13)21(23)24)27-16-10-8-14(9-11-16)20(2)28(3,25)26/h5-12,17H,4H2,1-3H3,(H,19,22)
InChIKeyYOBQQXJSHKQNRK-UHFFFAOYSA-N
XLogP2.79
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.79
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

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide
CID 133199760
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)butanamide
CID 21368486
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100522918
2-(4-ethylphenoxy)-N-(3-nitrophenyl)butanamide
CID 132651293
(2S)-2-(4-fluorophenoxy)-N-(3-nitrophenyl)butanamide
CID 92682200
N-(2-methoxy-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133209812
2-(4-ethylphenoxy)-N-[3-[methyl(methylsulfonyl)amino]phenyl]butanamide
CID 132659215
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
CID 100612839
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
4-[[(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100769036
N-(4-ethylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160487
(2R)-N-(4-bromo-3-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100643823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide?
The IUPAC name of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide (CID 133186860) is 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide.
What is the SMILES notation for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide?
The canonical SMILES for 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide is CCC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide?
The InChIKey is YOBQQXJSHKQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-4-17(18(22)19-13-6-5-7-15(12-13)21(23)24)27-16-10-8-14(9-11-16)20(2)28(3,25)26/h5-12,17H,4H2,1-3H3,(H,19,22).
What are the key properties of 2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide?
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide has a molecular weight of 407.45 g/mol, XLogP of 2.79, 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-(3-nitrophenyl)butanamide is sourced from PubChem (CID 133186860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).