N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H21N3O6S — CID 9182363

IUPACN-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H21N3O6S/c1-13-3-4-14(26-13)12-18(2)16-6-5-15(11-17(16)20(21)22)27(23,24)19-7-9-25-10-8-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyZCAALCRSEIRHOP-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.15
Rot. Bonds6

About N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 9182363) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID9182363
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H21N3O6S/c1-13-3-4-14(26-13)12-18(2)16-6-5-15(11-17(16)20(21)22)27(23,24)19-7-9-25-10-8-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyZCAALCRSEIRHOP-UHFFFAOYSA-N
XLogP2.15
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24508344
N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 9182363) is N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is Cc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is ZCAALCRSEIRHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-13-3-4-14(26-13)12-18(2)16-6-5-15(11-17(16)20(21)22)27(23,24)19-7-9-25-10-8-19/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 395.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 9182363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).