N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide

C18H19N3O3S — CID 9068210

IUPACN-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCSc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C18H19N3O3S/c1-25-15-6-4-5-13(11-15)19-18(22)16-12-14(21(23)24)7-8-17(16)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)
InChIKeyFQTTVQCHGCCEMF-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.17
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide

N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 9068210) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID9068210
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCSc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1
InChIInChI=1S/C18H19N3O3S/c1-25-15-6-4-5-13(11-15)19-18(22)16-12-14(21(23)24)7-8-17(16)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)
InChIKeyFQTTVQCHGCCEMF-UHFFFAOYSA-N
XLogP4.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 2943337
5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39190264
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 9068210) is N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide is CSc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is FQTTVQCHGCCEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-25-15-6-4-5-13(11-15)19-18(22)16-12-14(21(23)24)7-8-17(16)20-9-2-3-10-20/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22).
What are the key properties of N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 357.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 9068210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).