N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine

C14H15N3O4S — CID 26437363

IUPACN-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
SMILESC[C@H](Nc1ncccc1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H15N3O4S/c1-10(11-5-7-12(8-6-11)22(2,20)21)16-14-13(17(18)19)4-3-9-15-14/h3-10H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyLRKCSNAOQAYAEN-JTQLQIEISA-N
MW321.36 g/mol
LogP2.57
Rot. Bonds5

About N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 26437363) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID26437363
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
SMILESC[C@H](Nc1ncccc1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H15N3O4S/c1-10(11-5-7-12(8-6-11)22(2,20)21)16-14-13(17(18)19)4-3-9-15-14/h3-10H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyLRKCSNAOQAYAEN-JTQLQIEISA-N
XLogP2.57
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.57
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'}

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Related Compounds

3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 51107792
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-2-amine
CID 9251966
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
N-methyl-3-nitropyridin-2-amine
CID 556349
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
N-tert-butyl-3-nitropyridin-2-amine;ethene
CID 144870417
5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
CID 72876342
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 62406132
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine (CID 26437363) is N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine is C[C@H](Nc1ncccc1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is LRKCSNAOQAYAEN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-10(11-5-7-12(8-6-11)22(2,20)21)16-14-13(17(18)19)4-3-9-15-14/h3-10H,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine?
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 321.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 26437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).