N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide

C17H17N3O4S — CID 2450723

IUPACN-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
SMILESCC(=O)NCCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c1-12(21)18-9-10-19-17(22)13-7-8-16(15(11-13)20(23)24)25-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKeyDCWQHDIRFQYHJF-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.61
Rot. Bonds7

About N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide

N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide (PubChem CID 2450723) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
PubChem CID2450723
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
SMILESCC(=O)NCCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O4S/c1-12(21)18-9-10-19-17(22)13-7-8-16(15(11-13)20(23)24)25-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKeyDCWQHDIRFQYHJF-UHFFFAOYSA-N
XLogP2.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

Sulfide, (4-acetyl-2-nitro)phenyl 2'-aminophenyl
CID 116016
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
2-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-2-nitro-phenylsulfanyl}-benzaldehyde
CID 10622923
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-dimethylamino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10623602
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
3-nitro-N-[2-({3-nitro-4-methylbenzoyl}amino)-1-methylethyl]-4-methylbenzamide
CID 3665251

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide?
The IUPAC name of N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide (CID 2450723) is N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide is CC(=O)NCCNC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide?
The InChIKey is DCWQHDIRFQYHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12(21)18-9-10-19-17(22)13-7-8-16(15(11-13)20(23)24)25-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide?
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide has a molecular weight of 359.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide is sourced from PubChem (CID 2450723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).