4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide

C13H17N3O3S — CID 103704122

IUPAC4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
SMILESCSC1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3S/c1-20-10-4-3-9(7-10)15-11-5-2-8(13(14)17)6-12(11)16(18)19/h2,5-6,9-10,15H,3-4,7H2,1H3,(H2,14,17)
InChIKeySTCYWZPPTHDPTH-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.39
Rot. Bonds5

About 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide

4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide (PubChem CID 103704122) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
PubChem CID103704122
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
SMILESCSC1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O3S/c1-20-10-4-3-9(7-10)15-11-5-2-8(13(14)17)6-12(11)16(18)19/h2,5-6,9-10,15H,3-4,7H2,1H3,(H2,14,17)
InChIKeySTCYWZPPTHDPTH-UHFFFAOYSA-N
XLogP2.39
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
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

4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103708443
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
4-[[methyl-[(1R,3S)-3-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 95903151
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide (CID 103704122) is 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide is CSC1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide?
The InChIKey is STCYWZPPTHDPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20-10-4-3-9(7-10)15-11-5-2-8(13(14)17)6-12(11)16(18)19/h2,5-6,9-10,15H,3-4,7H2,1H3,(H2,14,17).
What are the key properties of 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide?
4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide has a molecular weight of 295.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 103704122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).