N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

C19H25N3O5S2 — CID 133412806

IUPACN-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCCc1sc(C(C)Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1C
InChIInChI=1S/C19H25N3O5S2/c1-4-17-13(2)11-18(28-17)14(3)20-16-6-5-15(22(23)24)12-19(16)29(25,26)21-7-9-27-10-8-21/h5-6,11-12,14,20H,4,7-10H2,1-3H3
InChIKeyJIXLMSNIZJYCFW-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.72
Rot. Bonds7

About N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline

N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (PubChem CID 133412806) has the molecular formula C19H25N3O5S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
PubChem CID133412806
Molecular FormulaC19H25N3O5S2
Molecular Weight439.56 g/mol
Exact Mass439.12
IUPAC NameN-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
SMILESCCc1sc(C(C)Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1C
InChIInChI=1S/C19H25N3O5S2/c1-4-17-13(2)11-18(28-17)14(3)20-16-6-5-15(22(23)24)12-19(16)29(25,26)21-7-9-27-10-8-21/h5-6,11-12,14,20H,4,7-10H2,1-3H3
InChIKeyJIXLMSNIZJYCFW-UHFFFAOYSA-N
XLogP3.72
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386677
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133412746
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 26037148
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 75455191
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 71923730
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567
2-(3-chlorophenyl)-2-(2-morpholin-4-ylsulfonyl-4-nitroanilino)ethanol
CID 102557683

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The IUPAC name of N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline (CID 133412806) is N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is CCc1sc(C(C)Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1C.
What is the InChIKey of N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
The InChIKey is JIXLMSNIZJYCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S2/c1-4-17-13(2)11-18(28-17)14(3)20-16-6-5-15(22(23)24)12-19(16)29(25,26)21-7-9-27-10-8-21/h5-6,11-12,14,20H,4,7-10H2,1-3H3.
What are the key properties of N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline?
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline has a molecular weight of 439.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133412806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).