2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C15H21N3O6S — CID 2199589

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@@H]1CCCO1)S(C)(=O)=O
InChIInChI=1S/C15H21N3O6S/c1-11-5-6-12(18(20)21)8-14(11)17(25(2,22)23)10-15(19)16-9-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyNDLHTNQLMRZREV-ZDUSSCGKSA-N
MW371.42 g/mol
LogP0.96
Rot. Bonds7

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 2199589) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID2199589
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@@H]1CCCO1)S(C)(=O)=O
InChIInChI=1S/C15H21N3O6S/c1-11-5-6-12(18(20)21)8-14(11)17(25(2,22)23)10-15(19)16-9-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1
InChIKeyNDLHTNQLMRZREV-ZDUSSCGKSA-N
XLogP0.96
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.96
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-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2968893
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1135711
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2897190
N-(3-cyclohexyloxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254610
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2235690
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3252615
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1107734
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7367014
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
2-(4-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 976928

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 2199589) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@@H]1CCCO1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is NDLHTNQLMRZREV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-11-5-6-12(18(20)21)8-14(11)17(25(2,22)23)10-15(19)16-9-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1.
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 2199589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).