3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline

C13H11ClN2O3S — CID 81182124

IUPAC3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O3S/c14-12-7-10(15)3-6-13(12)20(19)8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2
InChIKeySHTMXSFFOAPODC-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.14
Rot. Bonds4

About 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline

3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline (PubChem CID 81182124) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
PubChem CID81182124
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O3S/c14-12-7-10(15)3-6-13(12)20(19)8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2
InChIKeySHTMXSFFOAPODC-UHFFFAOYSA-N
XLogP3.14
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
CID 81184668
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
3-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
CID 81193336
3-chloro-4-[(5-ethylthiophen-2-yl)methylsulfinyl]aniline
CID 81182042
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline (CID 81182124) is 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline?
The InChIKey is SHTMXSFFOAPODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-12-7-10(15)3-6-13(12)20(19)8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2.
What are the key properties of 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline?
3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline has a molecular weight of 310.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81182124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).