N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline

C14H21N3O5S — CID 133401118

IUPACN-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline
SMILESCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C14H21N3O5S/c1-15(5-6-16-7-9-22-10-8-16)12-3-4-13(17(18)19)14(11-12)23(2,20)21/h3-4,11H,5-10H2,1-2H3
InChIKeyUWAAYWOEGGKPHM-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.77
Rot. Bonds6

About N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline

N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline (PubChem CID 133401118) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline
PubChem CID133401118
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC NameN-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline
SMILESCN(CCN1CCOCC1)c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1
InChIInChI=1S/C14H21N3O5S/c1-15(5-6-16-7-9-22-10-8-16)12-3-4-13(17(18)19)14(11-12)23(2,20)21/h3-4,11H,5-10H2,1-2H3
InChIKeyUWAAYWOEGGKPHM-UHFFFAOYSA-N
XLogP0.77
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.77
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-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine
CID 106749826
4-tert-butyl-N-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 158025581
5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 135132997
N-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxol-5-amine
CID 121230567
N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 89459867
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
CID 60622382
5-(aziridin-1-yl)-N-methyl-N-(2-morpholin-4-ylethyl)-2,4-dinitrobenzamide
CID 11463094
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80777054
3,4-dimethyl-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
CID 16644692

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
The IUPAC name of N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline (CID 133401118) is N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline.
What is the SMILES notation for N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
The canonical SMILES for N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline is CN(CCN1CCOCC1)c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1.
What is the InChIKey of N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
The InChIKey is UWAAYWOEGGKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-15(5-6-16-7-9-22-10-8-16)12-3-4-13(17(18)19)14(11-12)23(2,20)21/h3-4,11H,5-10H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline?
N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline has a molecular weight of 343.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)-4-nitroaniline is sourced from PubChem (CID 133401118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).