4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide

C13H17N3O3S — CID 103708443

IUPAC4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
SMILESCSC1CCC(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17N3O3S/c1-20-10-4-3-9(7-10)15-13(17)8-2-5-11(14)12(6-8)16(18)19/h2,5-6,9-10H,3-4,7,14H2,1H3,(H,15,17)
InChIKeyWWEKZVMZIJIAKF-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.19
Rot. Bonds4

About 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide

4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide (PubChem CID 103708443) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
PubChem CID103708443
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
SMILESCSC1CCC(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17N3O3S/c1-20-10-4-3-9(7-10)15-13(17)8-2-5-11(14)12(6-8)16(18)19/h2,5-6,9-10H,3-4,7,14H2,1H3,(H,15,17)
InChIKeyWWEKZVMZIJIAKF-UHFFFAOYSA-N
XLogP2.19
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
CID 103704122
2-amino-N-(3-methylsulfanylcyclopentyl)-5-nitropyridine-3-carboxamide
CID 104589608
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103714414
4-amino-3-nitro-N-(2-phenyloxan-4-yl)benzamide
CID 154862046
2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
CID 106547462
4-(aminomethyl)-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103797799
3-chloro-4-iodo-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103737055
2-amino-N-[(1S,3S)-3-methylsulfanylcyclopentyl]-5-(trifluoromethyl)benzamide
CID 99815703
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125
N-(3-aminocyclobutyl)-4-methyl-3-nitrobenzamide
CID 43595120

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide (CID 103708443) is 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide is CSC1CCC(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
The InChIKey is WWEKZVMZIJIAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20-10-4-3-9(7-10)15-13(17)8-2-5-11(14)12(6-8)16(18)19/h2,5-6,9-10H,3-4,7,14H2,1H3,(H,15,17).
What are the key properties of 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide has a molecular weight of 295.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide is sourced from PubChem (CID 103708443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).