3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid

C17H25N3O6S — CID 122064969

IUPAC3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H25N3O6S/c1-13(17(21)22)12-18(2)15-8-7-14(11-16(15)20(23)24)27(25,26)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,21,22)
InChIKeyUSKOAUYHRUZJFL-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.32
Rot. Bonds7

About 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid

3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid (PubChem CID 122064969) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
PubChem CID122064969
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H25N3O6S/c1-13(17(21)22)12-18(2)15-8-7-14(11-16(15)20(23)24)27(25,26)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,21,22)
InChIKeyUSKOAUYHRUZJFL-UHFFFAOYSA-N
XLogP2.32
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.32
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-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
(3R)-3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-3-phenylpropan-1-ol
CID 96521916
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid (CID 122064969) is 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid is CC(CN(C)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
The InChIKey is USKOAUYHRUZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-13(17(21)22)12-18(2)15-8-7-14(11-16(15)20(23)24)27(25,26)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid?
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 122064969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).