N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine

C14H21N3O3S — CID 129471050

IUPACN-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
SMILESCC[S@](=O)[C@@H]1CCC[C@@H](Nc2ncc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C14H21N3O3S/c1-3-21(20)13-6-4-5-11(8-13)16-14-10(2)7-12(9-15-14)17(18)19/h7,9,11,13H,3-6,8H2,1-2H3,(H,15,16)/t11-,13-,21+/m1/s1
InChIKeyRKACEZLURLGEQM-FTFVXWMISA-N
MW311.41 g/mol
LogP2.79
Rot. Bonds5

About N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine

N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine (PubChem CID 129471050) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
PubChem CID129471050
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
SMILESCC[S@](=O)[C@@H]1CCC[C@@H](Nc2ncc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C14H21N3O3S/c1-3-21(20)13-6-4-5-11(8-13)16-14-10(2)7-12(9-15-14)17(18)19/h7,9,11,13H,3-6,8H2,1-2H3,(H,15,16)/t11-,13-,21+/m1/s1
InChIKeyRKACEZLURLGEQM-FTFVXWMISA-N
XLogP2.79
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.79
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-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-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

N-(3-methoxycyclohexyl)-3-methyl-5-nitropyridin-2-amine
CID 133399425
N-(3-ethylsulfinylcyclohexyl)-5-methylpyrimidin-2-amine
CID 133403997
N-(3-methyl-5-nitro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 78951023
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587
3-methyl-5-nitro-N-(thiolan-3-yl)pyridin-2-amine
CID 103704257
1-N-(3-methyl-5-nitro-2-pyridinyl)cyclopropane-1,2-diamine
CID 62475699
N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133338058
N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 122147206
2-N-(3-methyl-5-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 55080985
2-[4-[(3-methyl-5-nitro-2-pyridinyl)amino]piperidin-1-yl]cyclohexan-1-ol
CID 133376408
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine (CID 129471050) is N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine is CC[S@](=O)[C@@H]1CCC[C@@H](Nc2ncc([N+](=O)[O-])cc2C)C1.
What is the InChIKey of N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine?
The InChIKey is RKACEZLURLGEQM-FTFVXWMISA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-21(20)13-6-4-5-11(8-13)16-14-10(2)7-12(9-15-14)17(18)19/h7,9,11,13H,3-6,8H2,1-2H3,(H,15,16)/t11-,13-,21+/m1/s1.
What are the key properties of N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine?
N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine has a molecular weight of 311.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 129471050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).