4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline

C24H22Cl2N4O2S2 — CID 68511209

IUPAC4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline
SMILESNc1ccc(Sc2ccc(N)c(Cl)c2)cc1Cl.Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1
InChIInChI=1S/C12H10Cl2N2S.C12H12N2O2S/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8;13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-6H,15-16H2;1-8H,13-14H2
InChIKeyBIPVWUGBFASGRL-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.99
Rot. Bonds4

About 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline

4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline (PubChem CID 68511209) has the molecular formula C24H22Cl2N4O2S2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline
PubChem CID68511209
Molecular FormulaC24H22Cl2N4O2S2
Molecular Weight533.51 g/mol
Exact Mass532.06
IUPAC Name4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline
SMILESNc1ccc(Sc2ccc(N)c(Cl)c2)cc1Cl.Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1
InChIInChI=1S/C12H10Cl2N2S.C12H12N2O2S/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8;13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-6H,15-16H2;1-8H,13-14H2
InChIKeyBIPVWUGBFASGRL-UHFFFAOYSA-N
XLogP5.99
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline?
The IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline (CID 68511209) is 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline.
What is the SMILES notation for 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline?
The canonical SMILES for 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline is Nc1ccc(Sc2ccc(N)c(Cl)c2)cc1Cl.Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1.
What is the InChIKey of 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline?
The InChIKey is BIPVWUGBFASGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2S.C12H12N2O2S/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8;13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-6H,15-16H2;1-8H,13-14H2.
What are the key properties of 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline?
4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline has a molecular weight of 533.51 g/mol, XLogP of 5.99, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline is sourced from PubChem (CID 68511209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).