3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine

C10H12ClN3O4S — CID 75374172

IUPAC3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CCCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C10H12ClN3O4S/c11-9-4-8(14(15)16)5-12-10(9)13-7-2-1-3-19(17,18)6-7/h4-5,7H,1-3,6H2,(H,12,13)
InChIKeyGRRUWXIHAWYYPX-UHFFFAOYSA-N
MW305.74 g/mol
LogP1.63
Rot. Bonds3

About 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine

3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine (PubChem CID 75374172) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine
PubChem CID75374172
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NC2CCCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C10H12ClN3O4S/c11-9-4-8(14(15)16)5-12-10(9)13-7-2-1-3-19(17,18)6-7/h4-5,7H,1-3,6H2,(H,12,13)
InChIKeyGRRUWXIHAWYYPX-UHFFFAOYSA-N
XLogP1.63
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine 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-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795
5-bromo-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 103579980
3-chloro-5-nitro-N-(1-oxaspiro[5.5]undecan-4-yl)pyridin-2-amine
CID 133378045
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine
CID 102758408
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 28548311
N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine
CID 80912856
methyl 3-[(3-chloro-5-nitro-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385700
3-chloro-N-(1-methylcyclobutyl)-5-nitropyridin-2-amine
CID 103847594
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitropyridine-3-carboxamide
CID 103803501
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine (CID 75374172) is 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine is O=[N+]([O-])c1cnc(NC2CCCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine?
The InChIKey is GRRUWXIHAWYYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c11-9-4-8(14(15)16)5-12-10(9)13-7-2-1-3-19(17,18)6-7/h4-5,7H,1-3,6H2,(H,12,13).
What are the key properties of 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine?
3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine has a molecular weight of 305.74 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 75374172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).