(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide

C17H18ClN3O6S — CID 41178529

IUPAC(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O6S/c1-11(17(22)19-13-5-4-6-14(10-13)21(23)24)20(28(3,25)26)15-9-12(18)7-8-16(15)27-2/h4-11H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyNSOQAIGQGDYPPD-NSHDSACASA-N
MW427.87 g/mol
LogP3.05
Rot. Bonds7

About (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide (PubChem CID 41178529) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
PubChem CID41178529
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
SMILESCOc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O6S/c1-11(17(22)19-13-5-4-6-14(10-13)21(23)24)20(28(3,25)26)15-9-12(18)7-8-16(15)27-2/h4-11H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyNSOQAIGQGDYPPD-NSHDSACASA-N
XLogP3.05
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.05
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

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[3-(methoxymethyl)phenyl]propanamide
CID 133229286
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991560
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)propanamide
CID 132671646
(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
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
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
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 6464021
N-(2,5-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132669452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide (CID 41178529) is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide is COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
The InChIKey is NSOQAIGQGDYPPD-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-11(17(22)19-13-5-4-6-14(10-13)21(23)24)20(28(3,25)26)15-9-12(18)7-8-16(15)27-2/h4-11H,1-3H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide?
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide has a molecular weight of 427.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 41178529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).