N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline

C20H25N3O5S — CID 133393721

IUPACN-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CN(Cc2cccc(CNc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])c2)CCO1
InChIInChI=1S/C20H25N3O5S/c1-15-13-22(9-10-28-15)14-17-6-3-5-16(11-17)12-21-18-7-4-8-19(29(2,26)27)20(18)23(24)25/h3-8,11,15,21H,9-10,12-14H2,1-2H3
InChIKeyVGHKIKCKQHZJNX-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.83
Rot. Bonds7

About N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline

N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393721) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393721
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CN(Cc2cccc(CNc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])c2)CCO1
InChIInChI=1S/C20H25N3O5S/c1-15-13-22(9-10-28-15)14-17-6-3-5-16(11-17)12-21-18-7-4-8-19(29(2,26)27)20(18)23(24)25/h3-8,11,15,21H,9-10,12-14H2,1-2H3
InChIKeyVGHKIKCKQHZJNX-UHFFFAOYSA-N
XLogP2.83
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
CID 133389364
N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 47982185
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
CID 133414078
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 47900135
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393496
1-cyclopentyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]methanesulfonamide
CID 127491738
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56552754
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244
(4R)-N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 98798763

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline (CID 133393721) is N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is CC1CN(Cc2cccc(CNc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])c2)CCO1.
What is the InChIKey of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is VGHKIKCKQHZJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-15-13-22(9-10-28-15)14-17-6-3-5-16(11-17)12-21-18-7-4-8-19(29(2,26)27)20(18)23(24)25/h3-8,11,15,21H,9-10,12-14H2,1-2H3.
What are the key properties of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline?
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 419.50 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).