N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline

C12H17N3O5S — CID 62146794

IUPACN-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCOCC2C)c1
InChIInChI=1S/C12H17N3O5S/c1-9-8-20-6-5-14(9)21(18,19)12-7-10(13-2)3-4-11(12)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDVSQDAGRBRFOAR-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.05
Rot. Bonds4

About N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline

N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline (PubChem CID 62146794) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
PubChem CID62146794
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCOCC2C)c1
InChIInChI=1S/C12H17N3O5S/c1-9-8-20-6-5-14(9)21(18,19)12-7-10(13-2)3-4-11(12)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDVSQDAGRBRFOAR-UHFFFAOYSA-N
XLogP1.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
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'}

Analyze N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 79179408
N-methyl-5-(3-methylmorpholin-4-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80746916
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
4-(2-chloro-5-nitrophenyl)sulfonyl-3-methylmorpholine
CID 43429161
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
4-(3-methylmorpholin-4-yl)sulfonyl-2-nitrophenol
CID 43429174
3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 62164357
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
N-methyl-3-(3-methylmorpholin-4-yl)sulfonylpyridin-2-amine
CID 62146970
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The IUPAC name of N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline (CID 62146794) is N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCOCC2C)c1.
What is the InChIKey of N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline?
The InChIKey is DVSQDAGRBRFOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-8-20-6-5-14(9)21(18,19)12-7-10(13-2)3-4-11(12)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline?
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline has a molecular weight of 315.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 62146794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).