3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine

C15H17N3O4S — CID 71996114

IUPAC3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H17N3O4S/c1-11-9-13(18(19)20)10-17-15(11)16-8-7-12-3-5-14(6-4-12)23(2,21)22/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyUUYQYZMZGPKCJO-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.36
Rot. Bonds6

About 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine

3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 71996114) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID71996114
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H17N3O4S/c1-11-9-13(18(19)20)10-17-15(11)16-8-7-12-3-5-14(6-4-12)23(2,21)22/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
InChIKeyUUYQYZMZGPKCJO-UHFFFAOYSA-N
XLogP2.36
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.36
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-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 62477733
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
N-(3-methoxypropyl)-3-methyl-5-nitropyridin-2-amine
CID 62477722
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672
N-(furan-3-ylmethyl)-3-methyl-5-nitropyridin-2-amine
CID 113234160
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
3-methyl-N-[2-(2-methylpropoxy)ethyl]-5-nitropyridin-2-amine
CID 115618354

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine (CID 71996114) is 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is UUYQYZMZGPKCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-9-13(18(19)20)10-17-15(11)16-8-7-12-3-5-14(6-4-12)23(2,21)22/h3-6,9-10H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine?
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 335.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 71996114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).