N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline

C13H11ClN2O2S — CID 23116

IUPACN-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11ClN2O2S/c14-10-1-7-13(8-2-10)19-9-15-11-3-5-12(6-4-11)16(17)18/h1-8,15H,9H2
InChIKeyOWRLOGVOPJWMPD-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.41
Rot. Bonds5

About N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline

N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline (PubChem CID 23116) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline
PubChem CID23116
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC NameN-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H11ClN2O2S/c14-10-1-7-13(8-2-10)19-9-15-11-3-5-12(6-4-11)16(17)18/h1-8,15H,9H2
InChIKeyOWRLOGVOPJWMPD-UHFFFAOYSA-N
XLogP4.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline (CID 23116) is N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline?
The InChIKey is OWRLOGVOPJWMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-10-1-7-13(8-2-10)19-9-15-11-3-5-12(6-4-11)16(17)18/h1-8,15H,9H2.
What are the key properties of N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline?
N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline has a molecular weight of 294.76 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline is sourced from PubChem (CID 23116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).