N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline

C12H17N3O5S — CID 62150394

IUPACN-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCOC(C)C1
InChIInChI=1S/C12H17N3O5S/c1-9-8-14(5-6-20-9)21(18,19)12-4-3-10(15(16)17)7-11(12)13-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyMRFWPTGPAUFEAK-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.05
Rot. Bonds4

About N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline

N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline (PubChem CID 62150394) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline
PubChem CID62150394
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCOC(C)C1
InChIInChI=1S/C12H17N3O5S/c1-9-8-14(5-6-20-9)21(18,19)12-4-3-10(15(16)17)7-11(12)13-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyMRFWPTGPAUFEAK-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'}

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Related Compounds

[2-(2-methylmorpholin-4-yl)sulfonyl-5-nitrophenyl]hydrazine
CID 43142206
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
N-methyl-2-(2-methylpyrrolidin-1-yl)sulfonyl-5-nitroaniline
CID 62163490
N-methyl-2-(2-methylpiperidin-1-yl)sulfonyl-5-nitroaniline
CID 62148964
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
[2-(3-methylpiperidin-1-yl)sulfonyl-5-nitrophenyl]hydrazine
CID 43142204
1-[2-(methylamino)-5-nitrophenyl]sulfonylpyrrolidin-3-ol
CID 62943650
4-(2,4-dimethylphenyl)sulfonyl-2-methylmorpholine
CID 51294935
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-ethyl-2-[(2-methylmorpholin-4-yl)methyl]-4-nitroaniline
CID 62184256
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline?
The IUPAC name of N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline (CID 62150394) is N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline.
What is the SMILES notation for N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline?
The canonical SMILES for N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline is CNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCOC(C)C1.
What is the InChIKey of N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline?
The InChIKey is MRFWPTGPAUFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-9-8-14(5-6-20-9)21(18,19)12-4-3-10(15(16)17)7-11(12)13-2/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline?
N-methyl-2-(2-methylmorpholin-4-yl)sulfonyl-5-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-2-(2-methylmorpholin-4-yl)sulfonyl-5-nitroaniline is sourced from PubChem (CID 62150394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).