N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide

C15H13N3O4S — CID 19318403

IUPACN-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
SMILESNC(=O)CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13N3O4S/c16-14(19)9-23-13-3-1-2-11(8-13)17-15(20)10-4-6-12(7-5-10)18(21)22/h1-8H,9H2,(H2,16,19)(H,17,20)
InChIKeyYISIKANNGIZLBZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.42
Rot. Bonds6

About N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide

N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide (PubChem CID 19318403) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
PubChem CID19318403
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
SMILESNC(=O)CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13N3O4S/c16-14(19)9-23-13-3-1-2-11(8-13)17-15(20)10-4-6-12(7-5-10)18(21)22/h1-8H,9H2,(H2,16,19)(H,17,20)
InChIKeyYISIKANNGIZLBZ-UHFFFAOYSA-N
XLogP2.42
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409
N-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299663
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
4-nitro-N-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905384
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide (CID 19318403) is N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide is NC(=O)CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is YISIKANNGIZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c16-14(19)9-23-13-3-1-2-11(8-13)17-15(20)10-4-6-12(7-5-10)18(21)22/h1-8H,9H2,(H2,16,19)(H,17,20).
What are the key properties of N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide?
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 331.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 19318403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).