2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline

C15H15ClN2O3S — CID 71997901

IUPAC2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
SMILESCS(=O)Cc1ccc(Cl)c(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O3S/c1-22(21)10-12-5-6-14(16)15(8-12)17-9-11-3-2-4-13(7-11)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyDGDBRXAEDABNFW-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.74
Rot. Bonds6

About 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline

2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 71997901) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
PubChem CID71997901
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline
SMILESCS(=O)Cc1ccc(Cl)c(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O3S/c1-22(21)10-12-5-6-14(16)15(8-12)17-9-11-3-2-4-13(7-11)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyDGDBRXAEDABNFW-UHFFFAOYSA-N
XLogP3.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.74
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-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline (CID 71997901) is 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline is CS(=O)Cc1ccc(Cl)c(NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is DGDBRXAEDABNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-22(21)10-12-5-6-14(16)15(8-12)17-9-11-3-2-4-13(7-11)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline?
2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 338.82 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylsulfinylmethyl)-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 71997901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).