4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane

C12H19ClN2O3S — CID 144946226

IUPAC4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
SMILESCC.CS(=O)CCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S.C2H6/c1-17(16)6-2-5-12-9-4-3-8(11)7-10(9)13(14)15;1-2/h3-4,7,12H,2,5-6H2,1H3;1-2H3
InChIKeyBMUKFHYPQNQVPZ-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.45
Rot. Bonds6

About 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane

4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane (PubChem CID 144946226) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
PubChem CID144946226
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
SMILESCC.CS(=O)CCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S.C2H6/c1-17(16)6-2-5-12-9-4-3-8(11)7-10(9)13(14)15;1-2/h3-4,7,12H,2,5-6H2,1H3;1-2H3
InChIKeyBMUKFHYPQNQVPZ-UHFFFAOYSA-N
XLogP3.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
N-[3-(4-chloro-2-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 2883672
N-[3-(4-chloro-2-nitroanilino)propyl]-2-methylbenzamide
CID 2952575
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane?
The IUPAC name of 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane (CID 144946226) is 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane.
What is the SMILES notation for 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane?
The canonical SMILES for 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane is CC.CS(=O)CCCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane?
The InChIKey is BMUKFHYPQNQVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S.C2H6/c1-17(16)6-2-5-12-9-4-3-8(11)7-10(9)13(14)15;1-2/h3-4,7,12H,2,5-6H2,1H3;1-2H3.
What are the key properties of 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane?
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane has a molecular weight of 306.82 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane is sourced from PubChem (CID 144946226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).