N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide

C15H19IN2O3S — CID 99783416

IUPACN-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide
SMILESCCS[C@@H]1CC[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1
InChIInChI=1S/C15H19IN2O3S/c1-3-22-11-8-7-10(9-11)17(2)15(19)12-5-4-6-13(14(12)16)18(20)21/h4-6,10-11H,3,7-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyXWBQMZJJOXQENO-WDEREUQCSA-N
MW434.30 g/mol
LogP3.95
Rot. Bonds5

About N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide

N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide (PubChem CID 99783416) has the molecular formula C15H19IN2O3S and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide
PubChem CID99783416
Molecular FormulaC15H19IN2O3S
Molecular Weight434.30 g/mol
Exact Mass434.02
IUPAC NameN-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide
SMILESCCS[C@@H]1CC[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1
InChIInChI=1S/C15H19IN2O3S/c1-3-22-11-8-7-10(9-11)17(2)15(19)12-5-4-6-13(14(12)16)18(20)21/h4-6,10-11H,3,7-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyXWBQMZJJOXQENO-WDEREUQCSA-N
XLogP3.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-(3-ethylsulfanylcyclopentyl)-2-iodo-N-methyl-3-nitrobenzamide
CID 91648119
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
5-amino-N-(3-ethylsulfanylcyclopentyl)-N,2-dimethylbenzamide;hydrochloride
CID 120638288
N-(3-ethylsulfanylcyclopentyl)-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 71993586
N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-N-methyl-3-(propanoylamino)benzamide
CID 97095251
3-(2,6-difluorophenyl)-1-(3-ethylsulfanylcyclopentyl)-1-methylurea
CID 75379365
2-[3-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]phenoxy]acetic acid
CID 119187152
2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
4-amino-5-chloro-N-(3-ethylsulfanylcyclopentyl)-2-methoxy-N-methylbenzamide
CID 119817018
4-[(3-ethylsulfanylcyclopentyl)-methylcarbamoyl]pyridine-2-carboxylic acid
CID 119187147
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide (CID 99783416) is N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide is CCS[C@@H]1CC[C@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2I)C1.
What is the InChIKey of N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide?
The InChIKey is XWBQMZJJOXQENO-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19IN2O3S/c1-3-22-11-8-7-10(9-11)17(2)15(19)12-5-4-6-13(14(12)16)18(20)21/h4-6,10-11H,3,7-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide?
N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide has a molecular weight of 434.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethylsulfanylcyclopentyl]-2-iodo-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 99783416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).