(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide

C18H20ClN3O6S — CID 41032124

IUPAC(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCOc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H20ClN3O6S/c1-11-5-7-14(22(24)25)10-15(11)20-18(23)12(2)21(29(4,26)27)16-9-13(19)6-8-17(16)28-3/h5-10,12H,1-4H3,(H,20,23)/t12-/m1/s1
InChIKeyXIZXXSMPJMTFCN-GFCCVEGCSA-N
MW441.89 g/mol
LogP3.36
Rot. Bonds7

About (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 41032124) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID41032124
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCOc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C18H20ClN3O6S/c1-11-5-7-14(22(24)25)10-15(11)20-18(23)12(2)21(29(4,26)27)16-9-13(19)6-8-17(16)28-3/h5-10,12H,1-4H3,(H,20,23)/t12-/m1/s1
InChIKeyXIZXXSMPJMTFCN-GFCCVEGCSA-N
XLogP3.36
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.36
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-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 132671327
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561113
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
CID 41178529
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 7379124
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 1243350
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2240637
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2237512
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 132668718
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126131361
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991560

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide (CID 41032124) is (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide is COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is XIZXXSMPJMTFCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-11-5-7-14(22(24)25)10-15(11)20-18(23)12(2)21(29(4,26)27)16-9-13(19)6-8-17(16)28-3/h5-10,12H,1-4H3,(H,20,23)/t12-/m1/s1.
What are the key properties of (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide?
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 441.89 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 41032124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).