N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C23H28N4O6S — CID 19061705

IUPACN-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C23H28N4O6S/c1-17-11-12-18(27(30)31)15-21(17)26(34(2,32)33)16-22(28)24-20-10-6-5-9-19(20)23(29)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)
InChIKeyMZOSMQNPXQNMIU-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.32
Rot. Bonds7

About N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 19061705) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID19061705
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O
InChIInChI=1S/C23H28N4O6S/c1-17-11-12-18(27(30)31)15-21(17)26(34(2,32)33)16-22(28)24-20-10-6-5-9-19(20)23(29)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)
InChIKeyMZOSMQNPXQNMIU-UHFFFAOYSA-N
XLogP3.32
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.32
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-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2977453
2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 53282470
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
2-(N-methylsulfonyl-3-nitroanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2957206
N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30276109
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 23795569
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1317655
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2228984
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 30276090
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55639592
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 19061705) is N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is MZOSMQNPXQNMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-17-11-12-18(27(30)31)15-21(17)26(34(2,32)33)16-22(28)24-20-10-6-5-9-19(20)23(29)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 488.57 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 19061705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).