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

C19H23N3O6S — CID 100612839

IUPAC(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H23N3O6S/c1-5-18(19(23)20-16-7-6-8-17(13(16)2)22(24)25)28-15-11-9-14(10-12-15)21(3)29(4,26)27/h6-12,18H,5H2,1-4H3,(H,20,23)/t18-/m0/s1
InChIKeyADCZCEHOEALCBU-SFHVURJKSA-N
MW421.48 g/mol
LogP3.10
Rot. Bonds8

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

(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide (PubChem CID 100612839) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
PubChem CID100612839
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H23N3O6S/c1-5-18(19(23)20-16-7-6-8-17(13(16)2)22(24)25)28-15-11-9-14(10-12-15)21(3)29(4,26)27/h6-12,18H,5H2,1-4H3,(H,20,23)/t18-/m0/s1
InChIKeyADCZCEHOEALCBU-SFHVURJKSA-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

N-(3-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133184207
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide
CID 133199760
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-naphthalen-1-ylbutanamide
CID 100641347
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
CID 133186860
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100746467
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100522918
(2S)-2-(3-chlorophenoxy)-N-(2-methyl-3-nitrophenyl)butanamide
CID 28575679
N-(2-methoxy-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133209812
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 7330182
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996
N-(2-methoxyethyl)-2-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]benzamide
CID 100748404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide (CID 100612839) is (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide?
The InChIKey is ADCZCEHOEALCBU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-5-18(19(23)20-16-7-6-8-17(13(16)2)22(24)25)28-15-11-9-14(10-12-15)21(3)29(4,26)27/h6-12,18H,5H2,1-4H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide?
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-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 (2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 100612839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).