2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline

C10H13ClN2O3S — CID 96566408

IUPAC2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline
SMILESCc1cc(NCC[S@](C)=O)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S/c1-7-5-9(12-3-4-17(2)16)8(11)6-10(7)13(14)15/h5-6,12H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyDIXBTBFJDREFCB-KRWDZBQOSA-N
MW276.75 g/mol
LogP2.35
Rot. Bonds5

About 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline

2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline (PubChem CID 96566408) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline
PubChem CID96566408
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.75 g/mol
Exact Mass276.03
IUPAC Name2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline
SMILESCc1cc(NCC[S@](C)=O)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3S/c1-7-5-9(12-3-4-17(2)16)8(11)6-10(7)13(14)15/h5-6,12H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyDIXBTBFJDREFCB-KRWDZBQOSA-N
XLogP2.35
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline
CID 133434046
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
2-chloro-N,4-dimethyl-5-nitroaniline
CID 118991165
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol
CID 133351530
4-hydrazinyl-2-methyl-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 114271701
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 133340804
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline?
The IUPAC name of 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline (CID 96566408) is 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline is Cc1cc(NCC[S@](C)=O)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline?
The InChIKey is DIXBTBFJDREFCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c1-7-5-9(12-3-4-17(2)16)8(11)6-10(7)13(14)15/h5-6,12H,3-4H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline?
2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline has a molecular weight of 276.75 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[2-[(S)-methylsulfinyl]ethyl]-4-nitroaniline is sourced from PubChem (CID 96566408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).