2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid

C17H16N2O5S — CID 17362455

IUPAC2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1c(C(=O)Nc2ccc(CSCC(=O)O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-11-14(3-2-4-15(11)19(23)24)17(22)18-13-7-5-12(6-8-13)9-25-10-16(20)21/h2-8H,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyVTQQUWOUOMWJCR-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.47
Rot. Bonds7

About 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 17362455) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID17362455
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESCc1c(C(=O)Nc2ccc(CSCC(=O)O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5S/c1-11-14(3-2-4-15(11)19(23)24)17(22)18-13-7-5-12(6-8-13)9-25-10-16(20)21/h2-8H,9-10H2,1H3,(H,18,22)(H,20,21)
InChIKeyVTQQUWOUOMWJCR-UHFFFAOYSA-N
XLogP3.47
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.47
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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 108799454
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-[4-[acetyl(methyl)amino]phenyl]-2-methyl-3-nitrobenzamide
CID 884405
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid (CID 17362455) is 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid is Cc1c(C(=O)Nc2ccc(CSCC(=O)O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is VTQQUWOUOMWJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-11-14(3-2-4-15(11)19(23)24)17(22)18-13-7-5-12(6-8-13)9-25-10-16(20)21/h2-8H,9-10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 360.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methyl-3-nitrobenzoyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 17362455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).