N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C18H23N3O5S — CID 9182354

IUPACN-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])o1
InChIInChI=1S/C18H23N3O5S/c1-14-6-7-15(26-14)13-19(2)17-9-8-16(12-18(17)21(22)23)27(24,25)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyUILFJZSGLJXPFZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.31
Rot. Bonds6

About N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 9182354) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID9182354
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])o1
InChIInChI=1S/C18H23N3O5S/c1-14-6-7-15(26-14)13-19(2)17-9-8-16(12-18(17)21(22)23)27(24,25)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyUILFJZSGLJXPFZ-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
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
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
CID 24525864
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
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55874025
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 55393995

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 9182354) is N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is Cc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is UILFJZSGLJXPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-14-6-7-15(26-14)13-19(2)17-9-8-16(12-18(17)21(22)23)27(24,25)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 393.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 9182354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).