4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide

C21H25N5O8S — CID 23793787

IUPAC4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide
SMILESCCN(CC)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O8S/c1-3-23(4-2)20-18(25(28)29)13-15(14-19(20)26(30)31)21(27)22-16-5-7-17(8-6-16)35(32,33)24-9-11-34-12-10-24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,27)
InChIKeyCKNLDGZVVIZPPK-UHFFFAOYSA-N
MW507.53 g/mol
LogP2.62
Rot. Bonds9

About 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide

4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide (PubChem CID 23793787) has the molecular formula C21H25N5O8S and a molecular weight of 507.53 g/mol. Its IUPAC name is 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide
PubChem CID23793787
Molecular FormulaC21H25N5O8S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide
SMILESCCN(CC)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O8S/c1-3-23(4-2)20-18(25(28)29)13-15(14-19(20)26(30)31)21(27)22-16-5-7-17(8-6-16)35(32,33)24-9-11-34-12-10-24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,27)
InChIKeyCKNLDGZVVIZPPK-UHFFFAOYSA-N
XLogP2.62
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]benzoic acid
CID 23851516
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-[4-(diethylamino)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2665791
N-(4-acetylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1152899
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
4-methyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]-3,5-dinitrobenzamide
CID 108736594
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
N-(4-morpholin-4-ylsulfonylphenyl)-4-(pentanoylamino)benzamide
CID 2211272
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
N-(4-morpholin-4-ylsulfonylphenyl)furan-3-carboxamide
CID 17015677
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
4-iodo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 3955565

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide (CID 23793787) is 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide is CCN(CC)c1c([N+](=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide?
The InChIKey is CKNLDGZVVIZPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8S/c1-3-23(4-2)20-18(25(28)29)13-15(14-19(20)26(30)31)21(27)22-16-5-7-17(8-6-16)35(32,33)24-9-11-34-12-10-24/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,27).
What are the key properties of 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide?
4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide has a molecular weight of 507.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 23793787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).