N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine

C15H22ClN3O5S — CID 55824776

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine
SMILESCC1CN(S(=O)(=O)CCNCc2ccc(Cl)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C15H22ClN3O5S/c1-11-9-18(10-12(2)24-11)25(22,23)6-5-17-8-13-3-4-14(16)15(7-13)19(20)21/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3
InChIKeyQVJYKYXJFWDBGY-UHFFFAOYSA-N
MW391.88 g/mol
LogP1.78
Rot. Bonds7

About N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine (PubChem CID 55824776) has the molecular formula C15H22ClN3O5S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine
PubChem CID55824776
Molecular FormulaC15H22ClN3O5S
Molecular Weight391.88 g/mol
Exact Mass391.10
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine
SMILESCC1CN(S(=O)(=O)CCNCc2ccc(Cl)c([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C15H22ClN3O5S/c1-11-9-18(10-12(2)24-11)25(22,23)6-5-17-8-13-3-4-14(16)15(7-13)19(20)21/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3
InChIKeyQVJYKYXJFWDBGY-UHFFFAOYSA-N
XLogP1.78
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 51119420
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-methylsulfonyl-3-nitroaniline
CID 47085793
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol
CID 110929379
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
[5-[[2-(2,6-dimethylmorpholin-4-yl)sulfonylethylamino]methyl]furan-2-yl]methanol
CID 56807009
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine (CID 55824776) is N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine is CC1CN(S(=O)(=O)CCNCc2ccc(Cl)c([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine?
The InChIKey is QVJYKYXJFWDBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O5S/c1-11-9-18(10-12(2)24-11)25(22,23)6-5-17-8-13-3-4-14(16)15(7-13)19(20)21/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine has a molecular weight of 391.88 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)sulfonylethanamine is sourced from PubChem (CID 55824776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).