2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide

C17H18ClN3O6S — CID 126131361

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O6S/c1-11-4-5-12(18)8-15(11)20(28(3,25)26)10-17(22)19-14-9-13(21(23)24)6-7-16(14)27-2/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyBTFRXJRTCAEREX-UHFFFAOYSA-N
MW427.87 g/mol
LogP2.97
Rot. Bonds7

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

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 126131361) has the molecular formula C17H18ClN3O6S and a molecular weight of 427.87 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID126131361
Molecular FormulaC17H18ClN3O6S
Molecular Weight427.87 g/mol
Exact Mass427.06
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C17H18ClN3O6S/c1-11-4-5-12(18)8-15(11)20(28(3,25)26)10-17(22)19-14-9-13(21(23)24)6-7-16(14)27-2/h4-9H,10H2,1-3H3,(H,19,22)
InChIKeyBTFRXJRTCAEREX-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1319518
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342871
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1319525
N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 27245257
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 998403
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 51345487
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1107868
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide (CID 126131361) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is BTFRXJRTCAEREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6S/c1-11-4-5-12(18)8-15(11)20(28(3,25)26)10-17(22)19-14-9-13(21(23)24)6-7-16(14)27-2/h4-9H,10H2,1-3H3,(H,19,22).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 427.87 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 126131361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).