4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide

C17H24ClN3O5S — CID 112795894

IUPAC4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O5S/c1-3-19(4-2)8-9-20(14-7-10-27(25,26)12-14)17(22)15-6-5-13(18)11-16(15)21(23)24/h5-6,11,14H,3-4,7-10,12H2,1-2H3
InChIKeyBWIQEYYFFXMVGB-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.22
Rot. Bonds8

About 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide

4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide (PubChem CID 112795894) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
PubChem CID112795894
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Name4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24ClN3O5S/c1-3-19(4-2)8-9-20(14-7-10-27(25,26)12-14)17(22)15-6-5-13(18)11-16(15)21(23)24/h5-6,11,14H,3-4,7-10,12H2,1-2H3
InChIKeyBWIQEYYFFXMVGB-UHFFFAOYSA-N
XLogP2.22
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18284288
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7697367
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 6601055
4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530295
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 97099488
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
CID 7186554
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 112808581
N-butyl-4-chloro-2-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 56535329
N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
CID 55467375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide (CID 112795894) is 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide is CCN(CC)CCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The InChIKey is BWIQEYYFFXMVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-3-19(4-2)8-9-20(14-7-10-27(25,26)12-14)17(22)15-6-5-13(18)11-16(15)21(23)24/h5-6,11,14H,3-4,7-10,12H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide has a molecular weight of 417.92 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 112795894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).