N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide

C13H17N3O3S — CID 119553155

IUPACN-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCSc1ccc(C(=O)N(C)C2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-15(10-5-6-14-8-10)13(17)9-3-4-12(20-2)11(7-9)16(18)19/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyMROUWQKQYYURQW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.75
Rot. Bonds4

About N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide

N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide (PubChem CID 119553155) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
PubChem CID119553155
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCSc1ccc(C(=O)N(C)C2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-15(10-5-6-14-8-10)13(17)9-3-4-12(20-2)11(7-9)16(18)19/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyMROUWQKQYYURQW-UHFFFAOYSA-N
XLogP1.75
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.75
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'}

Analyze N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123
4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550411
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
4-(4-chloro-2-nitrophenoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119553316
3-fluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60805996
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N,3,4-trimethyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554368
4-fluoro-N-methyl-3-(methylsulfanylmethyl)-N-pyrrolidin-3-ylbenzamide
CID 122147805
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
3-chloro-4-iodo-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 103806752
4-(difluoromethylsulfanyl)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119552534
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide (CID 119553155) is N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide is CSc1ccc(C(=O)N(C)C2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is MROUWQKQYYURQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-15(10-5-6-14-8-10)13(17)9-3-4-12(20-2)11(7-9)16(18)19/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 295.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119553155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).