4-[(4-aminophenyl)sulfonylmethyl]aniline

C13H14N2O2S — CID 571742

IUPAC4-[(4-aminophenyl)sulfonylmethyl]aniline
SMILESNc1ccc(CS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2O2S/c14-11-3-1-10(2-4-11)9-18(16,17)13-7-5-12(15)6-8-13/h1-8H,9,14-15H2
InChIKeySAIDLATWHPBRTP-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.82
Rot. Bonds3

About 4-[(4-aminophenyl)sulfonylmethyl]aniline

4-[(4-aminophenyl)sulfonylmethyl]aniline (PubChem CID 571742) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[(4-aminophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-[(4-aminophenyl)sulfonylmethyl]aniline
PubChem CID571742
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-[(4-aminophenyl)sulfonylmethyl]aniline
SMILESNc1ccc(CS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2O2S/c14-11-3-1-10(2-4-11)9-18(16,17)13-7-5-12(15)6-8-13/h1-8H,9,14-15H2
InChIKeySAIDLATWHPBRTP-UHFFFAOYSA-N
XLogP1.82
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(thiophen-3-ylmethylsulfonyl)aniline
CID 61368603
4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol
CID 70503031
4-(chloromethylsulfonyl)aniline
CID 12707626
3-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367834
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
N-[(4-aminophenyl)sulfonylmethyl]carbamate
CID 23617981
3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
2-[(4-aminophenyl)methylsulfonyl]propanoate
CID 57353313
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)sulfonylmethyl]aniline?
The IUPAC name of 4-[(4-aminophenyl)sulfonylmethyl]aniline (CID 571742) is 4-[(4-aminophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-[(4-aminophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 4-[(4-aminophenyl)sulfonylmethyl]aniline is Nc1ccc(CS(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)sulfonylmethyl]aniline?
The InChIKey is SAIDLATWHPBRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-11-3-1-10(2-4-11)9-18(16,17)13-7-5-12(15)6-8-13/h1-8H,9,14-15H2.
What are the key properties of 4-[(4-aminophenyl)sulfonylmethyl]aniline?
4-[(4-aminophenyl)sulfonylmethyl]aniline has a molecular weight of 262.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 571742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).