N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

C17H25N3O4S — CID 4246093

IUPACN-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4S/c1-4-7-10-18-17(22)13-8-9-15(14(11-13)20(23)24)25-12-16(21)19(5-2)6-3/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,22)
InChIKeyVCAWVAPJTRWDEX-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.09
Rot. Bonds10

About N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide

N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 4246093) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID4246093
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4S/c1-4-7-10-18-17(22)13-8-9-15(14(11-13)20(23)24)25-12-16(21)19(5-2)6-3/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,22)
InChIKeyVCAWVAPJTRWDEX-UHFFFAOYSA-N
XLogP3.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-[2-(tert-butylsulfanyl)ethyl]-3-nitrobenzamide
CID 2269293
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
N-[2-(tert-butylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283818
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
4-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2533210
2-[(3-Nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
CID 2564867

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 4246093) is N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is CCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is VCAWVAPJTRWDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-4-7-10-18-17(22)13-8-9-15(14(11-13)20(23)24)25-12-16(21)19(5-2)6-3/h8-9,11H,4-7,10,12H2,1-3H3,(H,18,22).
What are the key properties of N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide?
N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 367.47 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).