N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C20H25N3O6S — CID 26448882

IUPACN-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccccc1OCCN(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O6S/c1-16-5-3-4-6-20(16)29-14-9-21(2)18-8-7-17(15-19(18)23(24)25)30(26,27)22-10-12-28-13-11-22/h3-8,15H,9-14H2,1-2H3
InChIKeyOJRJXGBAUWVNBY-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.44
Rot. Bonds8

About N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 26448882) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID26448882
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCc1ccccc1OCCN(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O6S/c1-16-5-3-4-6-20(16)29-14-9-21(2)18-8-7-17(15-19(18)23(24)25)30(26,27)22-10-12-28-13-11-22/h3-8,15H,9-14H2,1-2H3
InChIKeyOJRJXGBAUWVNBY-UHFFFAOYSA-N
XLogP2.44
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.44
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-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24508344
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
3-(2-methylphenoxy)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27861911
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071
N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 7923071
N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 55829731
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 26448882) is N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is Cc1ccccc1OCCN(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is OJRJXGBAUWVNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-16-5-3-4-6-20(16)29-14-9-21(2)18-8-7-17(15-19(18)23(24)25)30(26,27)22-10-12-28-13-11-22/h3-8,15H,9-14H2,1-2H3.
What are the key properties of N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 435.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 26448882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).