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

C18H21N3O5S — CID 133414078

IUPACN-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CN(c2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C18H21N3O5S/c1-13-12-20(10-11-26-13)15-8-6-14(7-9-15)19-16-4-3-5-17(27(2,24)25)18(16)21(22)23/h3-9,13,19H,10-12H2,1-2H3
InChIKeyRYOCJNYFCGHTAQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.97
Rot. Bonds5

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

N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133414078) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133414078
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
SMILESCC1CN(c2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc2)CCO1
InChIInChI=1S/C18H21N3O5S/c1-13-12-20(10-11-26-13)15-8-6-14(7-9-15)19-16-4-3-5-17(27(2,24)25)18(16)21(22)23/h3-9,13,19H,10-12H2,1-2H3
InChIKeyRYOCJNYFCGHTAQ-UHFFFAOYSA-N
XLogP2.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline
CID 167955272
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393721
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
1-(4-bromophenyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133413807
N-[4-(3-methylsulfonyl-2-nitroanilino)phenyl]cyclopropanecarboxamide
CID 133393290
N-[4-(2-methylmorpholin-4-yl)phenyl]ethanesulfonamide
CID 91661182
1-methyl-N-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindol-6-amine
CID 133435611
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
6-[4-(2-methylmorpholin-4-yl)anilino]pyridine-2-carbonitrile
CID 133392611
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline (CID 133414078) is N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline is CC1CN(c2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc2)CCO1.
What is the InChIKey of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is RYOCJNYFCGHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-12-20(10-11-26-13)15-8-6-14(7-9-15)19-16-4-3-5-17(27(2,24)25)18(16)21(22)23/h3-9,13,19H,10-12H2,1-2H3.
What are the key properties of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?
N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 391.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133414078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).