(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide

C19H23N3O6S — CID 2240637

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O6S/c1-12-6-7-15(10-13(12)2)21(29(5,26)27)14(3)19(23)20-17-11-16(22(24)25)8-9-18(17)28-4/h6-11,14H,1-5H3,(H,20,23)/t14-/m0/s1
InChIKeyVRUDKWKAWNJVQI-AWEZNQCLSA-N
MW421.48 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2240637) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2240637
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C19H23N3O6S/c1-12-6-7-15(10-13(12)2)21(29(5,26)27)14(3)19(23)20-17-11-16(22(24)25)8-9-18(17)28-4/h6-11,14H,1-5H3,(H,20,23)/t14-/m0/s1
InChIKeyVRUDKWKAWNJVQI-AWEZNQCLSA-N
XLogP3.01
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.01
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-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132660136
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
N-(2-methyl-5-nitrophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132673464
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 132670512
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
(2S)-N-(2,5-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998674
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 124555621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2240637) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is VRUDKWKAWNJVQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-6-7-15(10-13(12)2)21(29(5,26)27)14(3)19(23)20-17-11-16(22(24)25)8-9-18(17)28-4/h6-11,14H,1-5H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 421.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2240637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).