N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide

C18H21N3O3S — CID 112827335

IUPACN-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(C)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3S/c1-13(20(2)15-7-5-4-6-8-15)12-19-18(22)14-9-10-17(25-3)16(11-14)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)
InChIKeyFUOLYUXKQJUZOU-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.57
Rot. Bonds7

About N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 112827335) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID112827335
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(C)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3S/c1-13(20(2)15-7-5-4-6-8-15)12-19-18(22)14-9-10-17(25-3)16(11-14)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)
InChIKeyFUOLYUXKQJUZOU-UHFFFAOYSA-N
XLogP3.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112763554

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide (CID 112827335) is N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NCC(C)N(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is FUOLYUXKQJUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(20(2)15-7-5-4-6-8-15)12-19-18(22)14-9-10-17(25-3)16(11-14)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 359.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 112827335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).