N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine

C14H14ClN3O3S — CID 133339689

IUPACN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(Nc2ccc(Cl)c(CS(C)=O)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3S/c1-9-5-14(16-7-13(9)18(19)20)17-11-3-4-12(15)10(6-11)8-22(2)21/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyBAVGNCOCYOQESM-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.57
Rot. Bonds5

About N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine

N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133339689) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133339689
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC NameN-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(Nc2ccc(Cl)c(CS(C)=O)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3S/c1-9-5-14(16-7-13(9)18(19)20)17-11-3-4-12(15)10(6-11)8-22(2)21/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyBAVGNCOCYOQESM-UHFFFAOYSA-N
XLogP3.57
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.57
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'}

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Related Compounds

4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine
CID 79173729
2-N-methyl-5-N-(4-methyl-5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 71983733
3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
2-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]phenoxy]ethanol
CID 133329764
3-N-ethyl-3-N-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 133329240
N-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-5-nitropyridin-2-amine
CID 133477676
N-methyl-3-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]phenoxy]propanamide
CID 133329432
4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
CID 133339951
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
CID 133385249
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-4-methyl-5-nitropyridin-2-amine
CID 133343039
N-[(3-ethyl-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 82739931

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine (CID 133339689) is N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(Nc2ccc(Cl)c(CS(C)=O)c2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is BAVGNCOCYOQESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-9-5-14(16-7-13(9)18(19)20)17-11-3-4-12(15)10(6-11)8-22(2)21/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine?
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 339.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133339689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).