4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide

C20H22N4O8S — CID 108736594

IUPAC4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O8S/c1-14-18(23(26)27)12-16(13-19(14)24(28)29)20(25)21-7-6-15-2-4-17(5-3-15)33(30,31)22-8-10-32-11-9-22/h2-5,12-13H,6-11H2,1H3,(H,21,25)
InChIKeyXJSBZWKXZQZZKR-UHFFFAOYSA-N
MW478.48 g/mol
LogP1.80
Rot. Bonds8

About 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide

4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide (PubChem CID 108736594) has the molecular formula C20H22N4O8S and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide
PubChem CID108736594
Molecular FormulaC20H22N4O8S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O8S/c1-14-18(23(26)27)12-16(13-19(14)24(28)29)20(25)21-7-6-15-2-4-17(5-3-15)33(30,31)22-8-10-32-11-9-22/h2-5,12-13H,6-11H2,1H3,(H,21,25)
InChIKeyXJSBZWKXZQZZKR-UHFFFAOYSA-N
XLogP1.80
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30125752
N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 30125791
2,2-dimethyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]propanamide
CID 108736609
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
3-morpholin-4-ylsulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 2671800
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519090
N'-(3,4-dimethylphenyl)-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]oxamide
CID 30126882
N-[2-(4-aminophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119548741
4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide
CID 23793787
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736202
phenyl N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]carbamate
CID 108736618

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide (CID 108736594) is 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is XJSBZWKXZQZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8S/c1-14-18(23(26)27)12-16(13-19(14)24(28)29)20(25)21-7-6-15-2-4-17(5-3-15)33(30,31)22-8-10-32-11-9-22/h2-5,12-13H,6-11H2,1H3,(H,21,25).
What are the key properties of 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide?
4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 478.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 108736594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).