4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline

C18H23N3O5S — CID 18083459

IUPAC4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
SMILESCN(Cc1ccco1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-19(14-15-7-6-12-26-15)17-9-8-16(13-18(17)21(22)23)27(24,25)20-10-4-2-3-5-11-20/h6-9,12-13H,2-5,10-11,14H2,1H3
InChIKeyLYTGUDXPSWCTKF-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.39
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline

4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline (PubChem CID 18083459) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
PubChem CID18083459
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
SMILESCN(Cc1ccco1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-19(14-15-7-6-12-26-15)17-9-8-16(13-18(17)21(22)23)27(24,25)20-10-4-2-3-5-11-20/h6-9,12-13H,2-5,10-11,14H2,1H3
InChIKeyLYTGUDXPSWCTKF-UHFFFAOYSA-N
XLogP3.39
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
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

N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9340656
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline (CID 18083459) is 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline is CN(Cc1ccco1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline?
The InChIKey is LYTGUDXPSWCTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-19(14-15-7-6-12-26-15)17-9-8-16(13-18(17)21(22)23)27(24,25)20-10-4-2-3-5-11-20/h6-9,12-13H,2-5,10-11,14H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline?
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline has a molecular weight of 393.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 18083459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).