propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate

C13H18N2O7S — CID 50893989

IUPACpropan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)OC(C)C)S(C)(=O)=O
InChIInChI=1S/C13H18N2O7S/c1-9(2)22-13(16)8-14(23(4,19)20)11-7-10(15(17)18)5-6-12(11)21-3/h5-7,9H,8H2,1-4H3
InChIKeyBKXDEQHNBVLGHM-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.32
Rot. Bonds7

About propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate

propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate (PubChem CID 50893989) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
PubChem CID50893989
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Namepropan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)OC(C)C)S(C)(=O)=O
InChIInChI=1S/C13H18N2O7S/c1-9(2)22-13(16)8-14(23(4,19)20)11-7-10(15(17)18)5-6-12(11)21-3/h5-7,9H,8H2,1-4H3
InChIKeyBKXDEQHNBVLGHM-UHFFFAOYSA-N
XLogP1.32
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92686108
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43898624
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46771508
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methoxyphenyl)acetamide
CID 3271893
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(3-methylphenyl)acetamide
CID 1266049
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 100565090
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
(2-methoxy-5-nitrophenyl)-propan-2-ylcarbamic acid
CID 57351837
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682926

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate?
The IUPAC name of propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate (CID 50893989) is propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate?
The canonical SMILES for propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate is COc1ccc([N+](=O)[O-])cc1N(CC(=O)OC(C)C)S(C)(=O)=O.
What is the InChIKey of propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate?
The InChIKey is BKXDEQHNBVLGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-9(2)22-13(16)8-14(23(4,19)20)11-7-10(15(17)18)5-6-12(11)21-3/h5-7,9H,8H2,1-4H3.
What are the key properties of propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate?
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate has a molecular weight of 346.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate is sourced from PubChem (CID 50893989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).